1-(4-CHLOROPHENYL)ETHYLIDENE)-2-(5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)ACETOHYDRAZIDE

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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 XNNSEOCIWQRJCG-JVWAILMASA-N
Smiles CC(C)c1csc(n1)c2nnc(SCC(=O)N\N=C(/C)\c3ccc(Cl)cc3)n2c4ccccc4
InChI
InChI=1S/C24H23ClN6OS2/c1-15(2)20-13-33-23(26-20)22-29-30-24(31(22)19-7-5-4-6-8-19)34-14-21(32)28-27-16(3)17-9-11-18(25)12-10-17/h4-13,15H,14H2,1-3H3,(H,28,32)/b27-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23ClN6OS2
Molecular Weight 511.06
AlogP 5.61
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 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2283117
PubChem 76316300
CONTENTS