N-(3-BENZOYL-4-PHENYLTHIAZOL-2(3H)-YLIDENE)-4-(3-(THIOPHEN-2-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)BENZENESULFONAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FOFXLQUHNSTOPF-WASYMBJWSA-N
Smiles O=C(N1\C(=N\S(=O)(=O)c2ccc(cc2)N3N=C4C(Cc5ccccc45)C3c6cccs6)\SC=C1c7ccccc7)c8ccccc8
InChI
InChI=1S/C36H26N4O3S3/c41-35(25-12-5-2-6-13-25)39-31(24-10-3-1-4-11-24)23-45-36(39)38-46(42,43)28-19-17-27(18-20-28)40-34(32-16-9-21-44-32)30-22-26-14-7-8-15-29(26)33(30)37-40/h1-21,23,30,34H,22H2/b38-36-

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H26N4O3S3
Molecular Weight 658.81
AlogP 7.28
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 144.32
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2263486
PubChem 24204652
CONTENTS