[2-[(2,3-dimethyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-phenylsulfanylpropanoate

Systemtic Name: [2-[(2,3-dimethyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-phenylsulfanylpropanoate Openeye Name: [2-(2,3-dimethyl-6-nitro-anilino)-2-oxo-ethyl] (2S)-2-phenylsulfanylpropanoate CAS Name: (2S)-2-(phenylthio)propanoic acid [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate Traditional Name: (2S)-2-(phenylthio)propionic acid [2-(2,3-dimethyl-6-nitro-anilino)-2-keto-ethyl] ester Formula: C19H20N2O5S MolecularWeight: 388.4375

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)C(C)SC2=CC=CC=C2)C

Isomeric SMILES

CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)[C@H](C)SC2=CC=CC=C2)C

InChI

InChI=1S/C19H20N2O5S/c1-12-9-10-16(21(24)25)18(13(12)2)20-17(22)11-26-19(23)14(3)27-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,20,22)/t14-/m0/s1