[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] quinoline-2-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] quinoline-2-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] quinoline-2-carboxylate CAS Name: 2-quinolinecarboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] quinoline-2-carboxylate Traditional Name: quinaldic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H17N3O3S MolecularWeight: 391.44298

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=NC3=CC=CC=C3C=C2)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=NC3=CC=CC=C3C=C2)C)SC#N

InChI

InChI=1S/C21H17N3O3S/c1-13-9-16(28-12-22)10-14(2)20(13)24-19(25)11-27-21(26)18-8-7-15-5-3-4-6-17(15)23-18/h3-10H,11H2,1-2H3,(H,24,25)