NP-MRD: Showing NP-Card for bisthiophene (NP0326083)

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Record Information

Version

2.0

Created at

2022-09-12 07:20:18 UTC

Updated at

2022-09-12 07:20:18 UTC

NP-MRD ID

NP0326083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bisthiophene

Description

7128-64-5 Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. 7128-64-5 Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1572004191604112D          

 31 35  0  0  0  0            999 V2000
   -4.0788    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    4.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    2.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 23  2  0  0  0  0
 28 18  1  0  0  0  0
 28 24  2  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 20  1  0  0  0  0
 30 24  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
M  END

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
   -9.4624    0.5679    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4969    0.3824   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2945    1.7674   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1513   -0.5762   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -0.1773   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131   -1.2783    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0471   -1.8221    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116   -1.2841    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.5898    1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -0.7551    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -0.8623    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -1.7286    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.6530    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -0.7315    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -0.4534    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.1560   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415    0.1664   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    0.6254   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    0.4755   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4202    0.8617   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1925   -0.4089   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702    1.5818    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698    1.7809   -1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2226   -0.1634    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882   -0.6162    1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -0.4704    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.8213    1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.0232    0.0150 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    0.0916   -0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026   -0.1904    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846    0.3337   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387    1.1406    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2828    1.2137    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8689   -0.3987    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2649    2.2446   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6908    2.3416   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8088    1.7218   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2798   -1.5514   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1878   -0.1570   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5924   -0.7169   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1898   -1.6806    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -2.6724    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -2.4564    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.3325    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    1.1039   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -1.2326   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6977   -0.2208   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8904   -0.6956   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841    0.8219    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    2.1082    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    2.2857   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2420    1.6752   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054    2.8370   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    1.5962   -2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074   -0.2732    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663   -1.1108    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260    1.1767   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5 31  2  0
 31 30  1  0
 30  8  2  0
  8  9  1  0
  9 10  1  0
 10 29  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 28  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 26  2  0
 26 27  1  0
 26 25  1  0
 25 24  2  0
 24 19  1  0
 19 18  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
 29 30  1  0
 28 11  1  0
 27 15  1  0
 18 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
 31 57  1  0
 12 43  1  0
 13 44  1  0
 25 56  1  0
 24 55  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
  7 42  1  0
  6 41  1  0
M  END


  Mrv1572004191604112D          

 31 35  0  0  0  0            999 V2000
   -4.0788    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    4.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    2.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 23  2  0  0  0  0
 28 18  1  0  0  0  0
 28 24  2  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 20  1  0  0  0  0
 30 24  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C)C1=CC2=C(OC(=N2)C2=CC=C(S2)C2=NC3=C(O2)C=CC(=C3)C(C)(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3

> <INCHI_KEY>
AIXZBGVLNVRQSS-UHFFFAOYSA-N

> <FORMULA>
C26H26N2O2S

> <MOLECULAR_WEIGHT>
430.57

> <EXACT_MASS>
430.171499259

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
51.69050798749676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

> <ALOGPS_LOGP>
7.52

> <JCHEM_LOGP>
7.579992163666667

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.07060668497599398

> <JCHEM_POLAR_SURFACE_AREA>
52.06

> <JCHEM_REFRACTIVITY>
143.59720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -7.614   8.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.394   6.809   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.581   8.062   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.122  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.018  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.558   0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.266   4.783   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.640   3.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.493   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.028  -0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.830   5.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.361   6.029   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.203   4.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.108   3.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.493   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.739   2.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.987   7.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.739   3.985   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -4.203   1.969   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0      -0.028   2.016   0.000  0.00  0.00           S+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   26                                                            
CONECT    6   26                                                            
CONECT    7    9   15                                                       
CONECT    8   10   16                                                       
CONECT    9    7   19                                                       
CONECT   10    8   20                                                       
CONECT   11   12   21                                                       
CONECT   12   11   22                                                       
CONECT   13   15   17                                                       
CONECT   14   16   18                                                       
CONECT   15    7   13   25                                                  
CONECT   16    8   14   26                                                  
CONECT   17   13   19   27                                                  
CONECT   18   14   20   28                                                  
CONECT   19    9   17   29                                                  
CONECT   20   10   18   30                                                  
CONECT   21   11   23   31                                                  
CONECT   22   12   24   31                                                  
CONECT   23   21   27   29                                                  
CONECT   24   22   28   30                                                  
CONECT   25    1    2    3   15                                             
CONECT   26    4    5    6   16                                             
CONECT   27   17   23                                                       
CONECT   28   18   24                                                       
CONECT   29   19   23                                                       
CONECT   30   20   24                                                       
CONECT   31   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Value	Source
2,5-Bis(5-tert-butylbenzoxazol-2-yl)thiophene	MeSH
4,4'-Bis(2-di(2-hydroxyethyl)amino-4-(3-sulphophenylamino)-1,3,5-triazine-6-ylamino)stilbene-2,2'-disulphonic acid	MeSH
Uvitex 2b	MeSH

Chemical Formula

C₂₆H₂₆N₂O₂S

Average Mass

430.5700 Da

Monoisotopic Mass

430.17150 Da

IUPAC Name

5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

Traditional Name

5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC2=C(OC(=N2)C2=CC=C(S2)C2=NC3=C(O2)C=CC(=C3)C(C)(C)C)C=C1

InChI Identifier

InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3

InChI Key

AIXZBGVLNVRQSS-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 benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazoles

Sub Class

Not Available

Direct Parent

Benzoxazoles

Alternative Parents

Substituents

Benzoxazole
2,5-disubstituted thiophene
Benzenoid
Azole
Oxazole
Thiophene
Heteroaromatic compound
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	7.52	ALOGPS
logP	7.58	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	0.071	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.6 m³·mol⁻¹	ChemAxon
Polarizability	51.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

292429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for bisthiophene (NP0326083)

MOL for NP0326083 (bisthiophene)

3D MOL for NP0326083 (bisthiophene)

3D SDF for NP0326083 (bisthiophene)

3D-SDF for NP0326083 (bisthiophene)

PDB for NP0326083 (bisthiophene)

3D PDB for NP0326083 (bisthiophene)

SMILES for NP0326083 (bisthiophene)

INCHI for NP0326083 (bisthiophene)

Structure for NP0326083 (bisthiophene)

3D Structure for NP0326083 (bisthiophene)