[2-[2-(3-methylphenoxy)ethylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[2-(3-methylphenoxy)ethylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[2-(3-methylphenoxy)ethylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[2-(3-methylphenoxy)ethylamino]ethyl] ester Formula: C19H20N2O6S MolecularWeight: 404.4369

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H20N2O6S/c1-13-4-3-5-15(10-13)26-9-8-20-18(22)12-27-19(23)14-6-7-17(28-2)16(11-14)21(24)25/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,22)