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

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-phenylsulfanylpropanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] (2S)-2-phenylsulfanylpropanoate CAS Name: (2S)-2-(phenylthio)propanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate Traditional Name: (2S)-2-(phenylthio)propionic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C20H20N2O3S2 MolecularWeight: 400.5144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C(C)SC2=CC=CC=C2)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)[C@H](C)SC2=CC=CC=C2)C)SC#N

InChI

InChI=1S/C20H20N2O3S2/c1-13-9-17(26-12-21)10-14(2)19(13)22-18(23)11-25-20(24)15(3)27-16-7-5-4-6-8-16/h4-10,15H,11H2,1-3H3,(H,22,23)/t15-/m0/s1