(E)-5'-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4'H-1',2',4'-TRIAZOL-3'-YL THIO-(4''-CHLORO BENZYLIDENE)ACETOHYDRAZIDE

/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 ARBPOGPZLMKNIX-BRJLIKDPSA-N
Smiles CC(C)c1csc(n1)c2nnc(SCC(=O)N\N=C\c3ccc(Cl)cc3)n2c4ccccc4
InChI
InChI=1S/C23H21ClN6OS2/c1-15(2)19-13-32-22(26-19)21-28-29-23(30(21)18-6-4-3-5-7-18)33-14-20(31)27-25-12-16-8-10-17(24)11-9-16/h3-13,15H,14H2,1-2H3,(H,27,31)/b25-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21ClN6OS2
Molecular Weight 497.04
AlogP 5.63
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 138.6
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2283240
PubChem 76320007
CONTENTS