[2-[(2,6-diethylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(2,6-diethylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(2,6-diethylanilino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(2,6-diethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-diethylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(2,6-diethylanilino)-2-keto-ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

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