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

Systemtic Name: [2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-oxo-2-[2-(phenylthio)ethylamino]ethyl] ester IUPAC Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-keto-2-[2-(phenylthio)ethylamino]ethyl] ester Formula: C18H19N3O5S MolecularWeight: 389.42556

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)C(=O)OCC(=O)NCCSC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)C(=O)OCC(=O)NCCSC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H19N3O5S/c1-19-15-8-7-13(11-16(15)21(24)25)18(23)26-12-17(22)20-9-10-27-14-5-3-2-4-6-14/h2-8,11,19H,9-10,12H2,1H3,(H,20,22)