BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-2-ISOPROPYL-6-(4-METHYLPHENYL)-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 UDGBQCBTHSNWDV-UHFFFAOYSA-N
Smiles COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(C)cc5)C(C)C)c6ccc(F)cc6)cc1C7SC8C(N(N=C8N7c9ccc(C)cc9)C(C)C)c%10ccc(F)cc%10
InChI
InChI=1S/C55H56F2N6O2S2/c1-32(2)62-48(38-15-19-40(56)20-16-38)50-52(58-62)60(42-23-9-34(5)10-24-42)54(66-50)44-30-36(13-27-46(44)64-7)29-37-14-28-47(65-8)45(31-37)55-61(43-25-11-35(6)12-26-43)53-51(67-55)49(63(59-53)33(3)4)39-17-21-41(57)22-18-39/h9-28,30-33,48-51,54-55H,29H2,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C55H56F2N6O2S2
Molecular Weight 935.2
AlogP 12.51
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 CHEMBL2251671
CONTENTS