N-(5-(2-(5-(2-HYDROXYBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE

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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 KGINLVMKKCPKLT-MAGWUSJRSA-N
Smiles COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\N=C\3/S\C(=C/c4ccccc4O)\C(=O)N3c5ccccc5
InChI
InChI=1S/C29H23N5O5S2/c1-17-24(41-28(30-17)31-25(36)18-12-14-21(39-2)15-13-18)26(37)32-33-29-34(20-9-4-3-5-10-20)27(38)23(40-29)16-19-8-6-7-11-22(19)35/h3-16,35H,1-2H3,(H,32,37)(H,30,31,36)/b23-16-,33-29-

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H23N5O5S2
Molecular Weight 585.65
AlogP 4.92
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 186.76
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2296546
PubChem 76331260
CONTENTS