N-(1-(1-BENZOYL-2-TERT-BUTYL-2-(4-CHLOROBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE

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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 RYHZLYCJLZPTBL-ZXPTYKNPSA-N
Smiles CC(C)(C)N(N(SN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-])C(=O)c3ccccc3)C(=O)c4ccc(Cl)cc4
InChI
InChI=1S/C27H27Cl2N7O4S/c1-27(2,3)34(24(37)21-10-12-22(28)13-11-21)35(25(38)20-7-5-4-6-8-20)41-33-16-15-32(26(33)31-36(39)40)18-19-9-14-23(29)30-17-19/h4-14,17H,15-16,18H2,1-3H3/b31-26-

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27Cl2N7O4S
Molecular Weight 616.52
AlogP 7.43
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 9.0
Polar Surface Area 143.46
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2228429
PubChem 46183142
CONTENTS