[(2S)-1-[(3-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-[(3-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-(3-methylanilino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-(m-toluidino)ethyl] ester Formula: C18H18N2O5S MolecularWeight: 374.41092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C18H18N2O5S/c1-11-5-4-6-14(9-11)19-17(21)12(2)25-18(22)13-7-8-16(26-3)15(10-13)20(23)24/h4-10,12H,1-3H3,(H,19,21)/t12-/m0/s1