[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitro-benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitro-benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(4-chlorophenyl)thio]-5-nitrobenzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate Traditional Name: 2-[(4-chlorophenyl)thio]-5-nitro-benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C18H14ClN3O5S MolecularWeight: 419.83886

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)NCCC#N)Cl

Isomeric SMILES

C1=CC(=CC=C1SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)NCCC#N)Cl

InChI

InChI=1S/C18H14ClN3O5S/c19-12-2-5-14(6-3-12)28-16-7-4-13(22(25)26)10-15(16)18(24)27-11-17(23)21-9-1-8-20/h2-7,10H,1,9,11H2,(H,21,23)