N-(5-(METHYLTHIO)-1,3,4-THIADIAZOL-2-YL)-2-PHENYLQUINOLINE-4-CARBOXAMIDE

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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 HBBJXGXGECANHX-UHFFFAOYSA-N
Smiles CSc1nnc(NC(=O)c2cc(nc3ccccc23)c4ccccc4)s1
InChI
InChI=1S/C19H14N4OS2/c1-25-19-23-22-18(26-19)21-17(24)14-11-16(12-7-3-2-4-8-12)20-15-10-6-5-9-13(14)15/h2-11H,1H3,(H,21,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14N4OS2
Molecular Weight 378.47
AlogP 4.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 121.31
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2261131
PubChem 35181931
ZINC ZINC27795225
CONTENTS