[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-methoxy-5-nitro-benzoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-methoxy-5-nitro-benzoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 2-methoxy-5-nitro-benzoate CAS Name: 2-methoxy-5-nitrobenzoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxy-5-nitrobenzoate Traditional Name: 2-methoxy-5-nitro-benzoic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C19H17N3O6S MolecularWeight: 415.41978

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OC)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OC)C)SC#N

InChI

InChI=1S/C19H17N3O6S/c1-11-6-14(29-10-20)7-12(2)18(11)21-17(23)9-28-19(24)15-8-13(22(25)26)4-5-16(15)27-3/h4-8H,9H2,1-3H3,(H,21,23)