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

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate CAS Name: 4-[(4-chlorophenyl)thio]-3-nitrobenzoic acid [2-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate Traditional Name: 4-[(4-chlorophenyl)thio]-3-nitro-benzoic acid [2-keto-2-(propargylamino)ethyl] ester Formula: C18H13ClN2O5S MolecularWeight: 404.82422

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CCNC(=O)COC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

C#CCNC(=O)COC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H13ClN2O5S/c1-2-9-20-17(22)11-26-18(23)12-3-8-16(15(10-12)21(24)25)27-14-6-4-13(19)5-7-14/h1,3-8,10H,9,11H2,(H,20,22)