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

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5S/c1-14-2-7-17(8-3-14)30-11-10-22-20(25)13-29-21(26)15-4-9-18(23-16-5-6-16)19(12-15)24(27)28/h2-4,7-9,12,16,23H,5-6,10-11,13H2,1H3,(H,22,25)