NP-MRD: Showing NP-Card for methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate (NP0220003)

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Record Information

Version

2.0

Created at

2022-09-05 21:11:36 UTC

Updated at

2022-09-05 21:11:37 UTC

NP-MRD ID

NP0220003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate

Description

Methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate is found in Cystobacter fuscus. Methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500462D          

 29 30  0  0  0  0            999 V2000
    1.2564    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -4.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    3.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    3.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    4.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    3.5323    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -4.9883    3.7967    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    2.6379    1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    1.4612    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232    1.5897    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    0.2416    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -0.8883    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -1.0444   -0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247   -0.7598   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -2.1655    0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0481   -2.6845   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.9469    0.0638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8078   -0.8888   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -0.3581   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -0.6238   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -1.8344   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -1.4149   -0.2737 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    0.2722   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    1.3037   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    2.6529   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704    3.2998    0.2311 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    1.8210    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3393    1.5263    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    2.4262    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    0.0920    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4797    1.5834    2.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.9373    0.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.4238   -0.8050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -3.1989   -0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -3.7144    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    3.9242    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    4.6629    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    3.6291    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    0.2782    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190   -0.3219    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3559   -0.1708   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -1.7797   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -2.8660    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -3.6688   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -1.9566   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -2.8294   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.7135    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -0.3957   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    0.5072   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -2.8353   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    3.1782   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    3.3726   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6563    1.9313   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483    2.6965    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642   -0.1088   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265   -0.6314    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030   -0.0350    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    2.0007    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.8327    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -2.9495    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -4.6289    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 27  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 26  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 11  9  1  0
  9 10  1  0
  9  6  1  0
  6  7  1  0
  7  8  1  0
  6  5  2  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 27 14  1  0
 26 18  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 11 41  1  1
 12 42  1  0
 13 43  1  0
 15 44  1  0
 19 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
  9 37  1  1
 10 38  1  0
 10 39  1  0
 10 40  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  5 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END


  Mrv1533004241500462D          

 29 30  0  0  0  0            999 V2000
    1.2564    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -4.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    3.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    3.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    4.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    3.5323    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C=CC1=CSC(=N1)C1=CSC(=N1)C(C)(C)O)C(C)C(OC)=CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O5S2/c1-12(16(26-5)9-17(23)27-6)15(25-4)8-7-13-10-28-18(21-13)14-11-29-19(22-14)20(2,3)24/h7-12,15,24H,1-6H3

> <INCHI_KEY>
DEBRBEDKRGQAPL-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O5S2

> <MOLECULAR_WEIGHT>
438.56

> <EXACT_MASS>
438.128314293

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.85620538627941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.305798729666665

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28030683964625

> <JCHEM_PKA_STRONGEST_BASIC>
0.8132203824676859

> <JCHEM_POLAR_SURFACE_AREA>
90.77000000000001

> <JCHEM_REFRACTIVITY>
124.83599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.345   4.284   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.345   2.744   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.679   1.974   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.679   0.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.345  -1.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.591  -2.782   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       3.115  -4.246   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.099  -2.782   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.670  -5.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.146  -6.957   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -0.100  -7.862   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      -1.346  -6.957   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.870  -5.492   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.810  -7.433   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.275  -7.908   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.334  -8.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.286  -5.968   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.013   2.744   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.346   1.974   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.013   4.284   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.346   5.054   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.346   6.594   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.013   7.364   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.680   7.364   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.680   8.904   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.679   5.054   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.679   6.594   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    3   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   22   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
Methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoic acid	Generator

Chemical Formula

C₂₀H₂₆N₂O₅S₂

Average Mass

438.5600 Da

Monoisotopic Mass

438.12831 Da

IUPAC Name

methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate

Traditional Name

methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate

CAS Registry Number

Not Available

SMILES

COC(C=CC1=CSC(=N1)C1=CSC(=N1)C(C)(C)O)C(C)C(OC)=CC(=O)OC

InChI Identifier

InChI=1S/C20H26N2O5S2/c1-12(16(26-5)9-17(23)27-6)15(25-4)8-7-13-10-28-18(21-13)14-11-29-19(22-14)20(2,3)24/h7-12,15,24H,1-6H3

InChI Key

DEBRBEDKRGQAPL-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

Species Name	Source	Reference
Cystobacter fuscus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Fatty acid ester
Fatty acyl
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Heteroaromatic compound
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Azacycle
Alcohol
Aromatic alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	3.99	ALOGPS
logP	3.31	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.28	ChemAxon
pKa (Strongest Basic)	0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.77 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.84 m³·mol⁻¹	ChemAxon
Polarizability	46.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate (NP0220003)

MOL for NP0220003 (methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate)

3D MOL for NP0220003 (methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate)

3D SDF for NP0220003 (methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate)

3D-SDF for NP0220003 (methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate)

PDB for NP0220003 (methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate)

3D PDB for NP0220003 (methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate)

SMILES for NP0220003 (methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate)

INCHI for NP0220003 (methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate)

Structure for NP0220003 (methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate)

3D Structure for NP0220003 (methyl 7-{2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienoate)