[2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[N-(cyanomethyl)anilino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[N-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[N-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C18H15N3O5S MolecularWeight: 385.3938

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)N(CC#N)C2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)N(CC#N)C2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H15N3O5S/c1-27-16-8-7-13(11-15(16)21(24)25)18(23)26-12-17(22)20(10-9-19)14-5-3-2-4-6-14/h2-8,11H,10,12H2,1H3