[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate CAS Name: 4-[(4-chlorophenyl)thio]-3-nitrobenzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate Traditional Name: 4-[(4-chlorophenyl)thio]-3-nitro-benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C18H14ClN3O5S MolecularWeight: 419.83886

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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