BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-CHLOROPHENYL)-2-(4-METHOXYPHENYL)-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 WLHWFALBLIOTOG-UHFFFAOYSA-N
Smiles COc1ccc(cc1)N2N=C3C(SC(N3c4ccc(Cl)cc4)c5cc(Cc6ccc(OC)c(c6)C7SC8C(N(N=C8N7c9ccc(Cl)cc9)c%10ccc(OC)cc%10)c%11ccc(F)cc%11)ccc5OC)C2c%12ccc(F)cc%12
InChI
InChI=1S/C61H50Cl2F2N6O4S2/c1-72-48-27-23-46(24-28-48)70-54(38-7-15-42(64)16-8-38)56-58(66-70)68(44-19-11-40(62)12-20-44)60(76-56)50-34-36(5-31-52(50)74-3)33-37-6-32-53(75-4)51(35-37)61-69(45-21-13-41(63)14-22-45)59-57(77-61)55(39-9-17-43(65)18-10-39)71(67-59)47-25-29-49(73-2)30-26-47/h5-32,34-35,54-57,60-61H,33H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C61H50Cl2F2N6O4S2
Molecular Weight 1104.12

Cross References

Resources Reference
ChEMBL CHEMBL2251674
PubChem 44179539
CONTENTS