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

Systemtic Name: [(2S)-1-[(2,4-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-2-(2,4-dimethylanilino)-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-(2,4-dimethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C19H20N2O5S MolecularWeight: 388.4375

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H20N2O5S/c1-11-5-7-15(12(2)9-11)20-18(22)13(3)26-19(23)14-6-8-17(27-4)16(10-14)21(24)25/h5-10,13H,1-4H3,(H,20,22)/t13-/m0/s1