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

/static/temp/default.svg Search structure
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 BMYFBYFERJMAPA-UHFFFAOYSA-N
Smiles COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(cc5)[N+](=O)[O-])C(C)C)c6ccc(F)cc6)cc1C7SC8C(N(N=C8N7c9ccc(cc9)[N+](=O)[O-])C(C)C)c%10ccc(F)cc%10
InChI
InChI=1S/C53H50F2N8O6S2/c1-30(2)60-46(34-9-13-36(54)14-10-34)48-50(56-60)58(38-17-21-40(22-18-38)62(64)65)52(70-48)42-28-32(7-25-44(42)68-5)27-33-8-26-45(69-6)43(29-33)53-59(39-19-23-41(24-20-39)63(66)67)51-49(71-53)47(61(57-51)31(3)4)35-11-15-37(55)16-12-35/h7-26,28-31,46-49,52-53H,27H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H50F2N8O6S2
Molecular Weight 997.14
AlogP 11.32
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 14.0
Polar Surface Area 198.38
Molecular species BASE
Aromatic Rings 6.0
Heavy Atoms 71.0

Cross References

Resources Reference
ChEMBL CHEMBL2251682
PubChem 44179833
CONTENTS