[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 2-ethyl-3-methyl-quinoline-4-carboxylate

Systemtic Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 2-ethyl-3-methyl-quinoline-4-carboxylate Openeye Name: [(3S)-3-cyano-3-(4-methylthiazol-2-yl)-2-oxo-propyl] 2-ethyl-3-methyl-quinoline-4-carboxylate CAS Name: 2-ethyl-3-methyl-4-quinolinecarboxylic acid [(3S)-3-cyano-3-(4-methyl-2-thiazolyl)-2-oxopropyl] ester IUPAC Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-ethyl-3-methylquinoline-4-carboxylate Traditional Name: 2-ethyl-3-methyl-cinchoninic acid [(3S)-3-cyano-2-keto-3-(4-methylthiazol-2-yl)propyl] ester Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OCC(=O)C(C#N)C3=NC(=CS3)C

Isomeric SMILES

CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OCC(=O)[C@H](C#N)C3=NC(=CS3)C

InChI

InChI=1S/C21H19N3O3S/c1-4-16-13(3)19(14-7-5-6-8-17(14)24-16)21(26)27-10-18(25)15(9-22)20-23-12(2)11-28-20/h5-8,11,15H,4,10H2,1-3H3/t15-/m0/s1