BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-2-ISOPROPYL-6-(4-CHLOROPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE

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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 JYNRSCACKGPNLU-UHFFFAOYSA-N
Smiles COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(Cl)cc5)C(C)C)c6ccc(F)cc6)cc1C7SC8C(N(N=C8N7c9ccc(Cl)cc9)C(C)C)c%10ccc(F)cc%10
InChI
InChI=1S/C53H50Cl2F2N6O2S2/c1-30(2)62-46(34-9-17-38(56)18-10-34)48-50(58-62)60(40-21-13-36(54)14-22-40)52(66-48)42-28-32(7-25-44(42)64-5)27-33-8-26-45(65-6)43(29-33)53-61(41-23-15-37(55)16-24-41)51-49(67-53)47(63(59-51)31(3)4)35-11-19-39(57)20-12-35/h7-26,28-31,46-49,52-53H,27H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H50Cl2F2N6O2S2
Molecular Weight 976.04
AlogP 12.86
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 12.0
Polar Surface Area 106.74
Molecular species BASE
Aromatic Rings 6.0
Heavy Atoms 67.0

Cross References

Resources Reference
ChEMBL CHEMBL2251677
PubChem 44179620
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