NP-MRD: Showing NP-Card for methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate (NP0290250)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 20:50:51 UTC

Updated at

2022-09-09 20:50:52 UTC

NP-MRD ID

NP0290250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate

Description

AC1N6SBV belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof). AC1N6SBV is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251503352D          

 38 39  0  0  0  0            999 V2000
    7.5279   -4.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244   -4.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -3.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   -4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -3.8594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -2.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -2.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.6520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.9978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -0.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -1.8299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -0.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

     RDKit          3D

 70 71  0  0  0  0  0  0  0  0999 V2000
    7.2449   -4.6921    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   -3.7962    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -4.2197    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -5.4506    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -3.2591    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -3.7205    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.2744    0.8543 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.1837    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    0.3188    1.1017 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8999    0.9556    0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    1.7671    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    1.8919    1.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    2.4473   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6277    3.3689   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    1.5313   -0.9556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8904    2.3343   -1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    3.1981   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    4.0022   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    4.8680   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    5.8528   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487    3.9053    0.0894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6709    5.8268   -2.1033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    0.7420   -0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134   -0.6317   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.1468   -0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -1.4578    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.8559    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -2.2098    2.2896 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -3.4369    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596   -4.9373    1.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3792   -5.4838    1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -5.4002    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373   -4.8849    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -2.7516    0.6433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    0.8503    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    0.5390   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    2.3496    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -1.9828    0.8053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009   -4.7718   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1399   -4.2477    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568   -5.6706    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -4.7652    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.4934    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    3.0891    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    3.8044   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    4.2260   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    2.7632   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    0.8581   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.6424   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    2.9781   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    2.5825   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    3.9783   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    4.6480   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154    3.2785   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    5.3501    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    6.2340   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    6.7172    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    0.2262    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -5.1717    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -5.1952    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -6.4940    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -5.0356   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701   -4.5685   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    0.4244    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    1.3880   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    0.4539   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858   -0.3574   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    2.6177    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    2.6357    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    2.9148    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8 38  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 34  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  9 35  1  0
 35 36  1  0
 35 37  1  0
 38  5  1  0
 34 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  9 43  1  1
 13 44  1  1
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  6
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 27 58  1  0
 30 59  1  1
 31 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 36 65  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
M  END


  Mrv1533004251503352D          

 38 39  0  0  0  0            999 V2000
    7.5279   -4.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244   -4.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -3.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   -4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -3.8594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -2.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -2.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.6520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.9978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -0.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -1.8299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -0.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CSC(=N1)C(OC(=O)C(C)C(CCCC(C)(Cl)Cl)OC(=O)C1=CSC(=N1)C(O)CO)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H32Cl2N2O8S2/c1-12(2)18(20-28-14(10-38-20)22(32)34-5)36-21(31)13(3)17(7-6-8-24(4,25)26)35-23(33)15-11-37-19(27-15)16(30)9-29/h10-13,16-18,29-30H,6-9H2,1-5H3

> <INCHI_KEY>
JHKFWJUVTLNOJZ-UHFFFAOYSA-N

> <FORMULA>
C24H32Cl2N2O8S2

> <MOLECULAR_WEIGHT>
611.55

> <EXACT_MASS>
610.0977137

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
60.60824607769391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.589141839999998

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.162873165704735

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2177369293345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7054844065029847

> <JCHEM_POLAR_SURFACE_AREA>
145.14000000000001

> <JCHEM_REFRACTIVITY>
142.82940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      14.052  -9.164   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.552  -8.814   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.105  -7.341   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.157  -6.216   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.605  -6.992   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.441  -8.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       8.122  -7.204   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       8.471  -5.704   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.006  -5.573   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.463  -4.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.951  -4.831   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.943  -3.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.447  -2.212   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.430  -3.958   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.926  -5.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.422  -2.794   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.926  -1.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.918  -0.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.422   1.281   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.935   1.572   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.226   0.059   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       3.644   3.084   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0       5.447   1.863   0.000  0.00  0.00          Cl+0
HETATM   24  O   UNK     0       0.910  -3.085   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.098  -1.921   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.406  -0.466   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.610  -2.212   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.264  -3.606   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0      -3.792  -3.416   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0      -4.083  -1.904   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -2.735  -1.159   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.477  -1.250   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.741  -2.131   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.609   0.284   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.003   0.938   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.967  -3.085   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.959  -1.921   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.479  -2.794   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   27                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   10   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂Cl₂N₂O₈S₂

Average Mass

611.5500 Da

Monoisotopic Mass

610.09771 Da

IUPAC Name

methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate

Traditional Name

methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CSC(=N1)C(OC(=O)C(C)C(CCCC(C)(Cl)Cl)OC(=O)C1=CSC(=N1)C(O)CO)C(C)C

InChI Identifier

InChI=1S/C24H32Cl2N2O8S2/c1-12(2)18(20-28-14(10-38-20)22(32)34-5)36-21(31)13(3)17(7-6-8-24(4,25)26)35-23(33)15-11-37-19(27-15)16(30)9-29/h10-13,16-18,29-30H,6-9H2,1-5H3

InChI Key

JHKFWJUVTLNOJZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

Thiazolecarboxylic acids and derivatives

Alternative Parents

Substituents

Thiazolecarboxylic acid or derivatives
2,4-disubstituted 1,3-thiazole
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Methyl ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alkyl halide
Alkyl chloride
Alcohol
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.2	ALOGPS
logP	4.59	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-0.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.14 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	142.83 m³·mol⁻¹	ChemAxon
Polarizability	60.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4265052

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate (NP0290250)

MOL for NP0290250 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate)

3D MOL for NP0290250 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate)

3D SDF for NP0290250 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate)

3D-SDF for NP0290250 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate)

PDB for NP0290250 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate)

3D PDB for NP0290250 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate)

SMILES for NP0290250 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate)

INCHI for NP0290250 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate)

Structure for NP0290250 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate)

3D Structure for NP0290250 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-methylpropyl]-1,3-thiazole-4-carboxylate)