[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 5-chloranyl-2-nitro-benzoate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 5-chloranyl-2-nitro-benzoate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] 5-chloro-2-nitro-benzoate CAS Name: 5-chloro-2-nitrobenzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate Traditional Name: 5-chloro-2-nitro-benzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C18H15ClN2O6S MolecularWeight: 422.8395

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-])SC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-])SC

InChI

InChI=1S/C18H15ClN2O6S/c1-10(22)20-14-7-11(3-6-17(14)28-2)16(23)9-27-18(24)13-8-12(19)4-5-15(13)21(25)26/h3-8H,9H2,1-2H3,(H,20,22)