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

Systemtic Name: [(2S)-1-[(4-ethoxyphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-2-(4-ethoxyanilino)-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-(p-phenetidino)ethyl] ester Formula: C19H20N2O6S MolecularWeight: 404.4369

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCOC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O6S/c1-4-26-15-8-6-14(7-9-15)20-18(22)12(2)27-19(23)13-5-10-17(28-3)16(11-13)21(24)25/h5-12H,4H2,1-3H3,(H,20,22)/t12-/m0/s1