N'[5-(4-CHLOROPHENYL)-3-PHENYL-1,3-THIAZOL-2(3H)-YLIDENE]-2-(3-METHYL-5-OXO-4-[(PYRIDIN-4-YLMETHYLENE)AMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)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 IAXOQHDCURAIBP-YWJLZIEFSA-N
Smiles CC1=NN(CC(=O)N\N=C\2/SC(=CN2c3ccccc3)c4ccc(Cl)cc4)C(=O)N1\N=C\c5ccncc5
InChI
InChI=1S/C26H21ClN8O2S/c1-18-32-34(26(37)35(18)29-15-19-11-13-28-14-12-19)17-24(36)30-31-25-33(22-5-3-2-4-6-22)16-23(38-25)20-7-9-21(27)10-8-20/h2-16H,17H2,1H3,(H,30,36)/b29-15+,31-25-

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21ClN8O2S
Molecular Weight 545.02
AlogP 3.22
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 131.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2296133
PubChem 76323989
CONTENTS