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

Systemtic Name: [2-[(4-dimethylaminophenyl)methylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(4-dimethylaminophenyl)methylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(4-dimethylaminophenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(4-dimethylaminophenyl)methylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[[4-(dimethylamino)benzyl]amino]-2-keto-ethyl] ester Formula: C19H21N3O5S MolecularWeight: 403.45214

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=C(C=C1)CNC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=CC=C(C=C1)CNC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C19H21N3O5S/c1-21(2)15-7-4-13(5-8-15)11-20-18(23)12-27-19(24)14-6-9-17(28-3)16(10-14)22(25)26/h4-10H,11-12H2,1-3H3,(H,20,23)