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

Systemtic Name: [2-[(4-butylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(4-butylanilino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(4-butylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-butylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(4-butylanilino)-2-keto-ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O5S/c1-3-4-5-14-6-9-16(10-7-14)21-19(23)13-27-20(24)15-8-11-18(28-2)17(12-15)22(25)26/h6-12H,3-5,13H2,1-2H3,(H,21,23)