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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)CC#N)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)CC#N)[N+](=O)[O-]

InChI

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