[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (3S)-1-cyclopentyl-5-oxidanylidene-pyrrolidine-3-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (3S)-1-cyclopentyl-5-oxidanylidene-pyrrolidine-3-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] (3S)-1-cyclopentyl-5-oxo-pyrrolidine-3-carboxylate CAS Name: (3S)-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate Traditional Name: (3S)-1-cyclopentyl-5-keto-pyrrolidine-3-carboxylic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H25N3O4S MolecularWeight: 415.5059

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2CC(=O)N(C2)C3CCCC3)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)[C@H]2CC(=O)N(C2)C3CCCC3)C)SC#N

InChI

InChI=1S/C21H25N3O4S/c1-13-7-17(29-12-22)8-14(2)20(13)23-18(25)11-28-21(27)15-9-19(26)24(10-15)16-5-3-4-6-16/h7-8,15-16H,3-6,9-11H2,1-2H3,(H,23,25)/t15-/m0/s1