[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-benzamidopropanoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-benzamidopropanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] (2S)-2-benzamidopropanoate CAS Name: (2S)-2-benzamidopropanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate Traditional Name: (2S)-2-benzamidopropionic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O4S/c1-13-9-17(29-12-22)10-14(2)19(13)24-18(25)11-28-21(27)15(3)23-20(26)16-7-5-4-6-8-16/h4-10,15H,11H2,1-3H3,(H,23,26)(H,24,25)/t15-/m0/s1