[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] 3-nitrobenzoate

Systemtic Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] 3-nitrobenzoate Openeye Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2-[methyl-[[4-(methylthio)phenyl]methyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-keto-2-[methyl-[4-(methylthio)benzyl]amino]ethyl] ester Formula: C18H18N2O5S MolecularWeight: 374.41092

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=C(C=C1)SC)C(=O)COC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CN(CC1=CC=C(C=C1)SC)C(=O)COC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O5S/c1-19(11-13-6-8-16(26-2)9-7-13)17(21)12-25-18(22)14-4-3-5-15(10-14)20(23)24/h3-10H,11-12H2,1-2H3