[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C19H21N3O5S MolecularWeight: 403.45214

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21N3O5S/c1-13-3-6-15(7-4-13)28-10-9-21-18(23)12-27-19(24)14-5-8-16(20-2)17(11-14)22(25)26/h3-8,11,20H,9-10,12H2,1-2H3,(H,21,23)