BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-2-METHYL-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 KKNJTDPYJAPIJI-UHFFFAOYSA-N
Smiles COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(C)N=C4N3c5ccc(Cl)cc5)c6ccc(F)cc6)cc1C7SC8C(N(C)N=C8N7c9ccc(Cl)cc9)c%10ccc(F)cc%10
InChI
InChI=1S/C49H42Cl2F2N6O2S2/c1-56-42(30-7-15-34(52)16-8-30)44-46(54-56)58(36-19-11-32(50)12-20-36)48(62-44)38-26-28(5-23-40(38)60-3)25-29-6-24-41(61-4)39(27-29)49-59(37-21-13-33(51)14-22-37)47-45(63-49)43(57(2)55-47)31-9-17-35(53)18-10-31/h5-24,26-27,42-45,48-49H,25H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H42Cl2F2N6O2S2
Molecular Weight 919.93
AlogP 11.41
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 10.0
Polar Surface Area 106.74
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 63.0

Cross References

Resources Reference
ChEMBL CHEMBL2251219
PubChem 44179683
CONTENTS