[2-[(2-chloranyl-4,6-dimethyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(2-chloranyl-4,6-dimethyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(2-chloro-4,6-dimethyl-anilino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(2-chloro-4,6-dimethyl-anilino)-2-keto-ethyl] ester Formula: C18H17ClN2O5S MolecularWeight: 408.85598

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17ClN2O5S/c1-10-6-11(2)17(13(19)7-10)20-16(22)9-26-18(23)12-4-5-15(27-3)14(8-12)21(24)25/h4-8H,9H2,1-3H3,(H,20,22)