[(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 2-[(2,3-dimethylphenyl)amino]benzoate

Systemtic Name: [(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 2-[(2,3-dimethylphenyl)amino]benzoate Openeye Name: [(3S)-3-cyano-4-imino-2-oxo-pentyl] 2-(2,3-dimethylanilino)benzoate CAS Name: 2-(2,3-dimethylanilino)benzoic acid [(3S)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2,3-dimethylanilino)benzoate Traditional Name: 2-(2,3-dimethylanilino)benzoic acid [(3S)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C21H21N3O3 MolecularWeight: 363.40974

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)OCC(=O)C(C#N)C(=N)C)C

Isomeric SMILES

CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)OCC(=O)[C@H](C#N)C(=N)C)C

InChI

InChI=1S/C21H21N3O3/c1-13-7-6-10-18(14(13)2)24-19-9-5-4-8-16(19)21(26)27-12-20(25)17(11-22)15(3)23/h4-10,17,23-24H,12H2,1-3H3/t17-/m1/s1