2-{4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-(4-OXO-3-PHENYL-1,3-THIAZOLIDIN-2-YLIDENE)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 IFOUNUARLVOGNF-NMWGTECJSA-N
Smiles CC1=NN(CC(=O)N\N=C\2/SCC(=O)N2c3ccccc3)C(=O)N1CCCn4ccnc4
InChI
InChI=1S/C20H22N8O3S/c1-15-24-27(20(31)26(15)10-5-9-25-11-8-21-14-25)12-17(29)22-23-19-28(18(30)13-32-19)16-6-3-2-4-7-16/h2-4,6-8,11,14H,5,9-10,12-13H2,1H3,(H,22,29)/b23-19-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N8O3S
Molecular Weight 454.51
AlogP 0.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 140.79
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2296149
PubChem 76313114
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