methyl 4-[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethoxy]-3-nitro-benzoate

Systemtic Name: methyl 4-[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethoxy]-3-nitro-benzoate Openeye Name: methyl 4-[2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethoxy]-3-nitro-benzoate CAS Name: 4-[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethoxy]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethoxy]-3-nitrobenzoate Traditional Name: 4-[2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethoxy]-3-nitro-benzoic acid methyl ester Formula: C19H17N3O6S MolecularWeight: 415.41978

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC2=C(C=C(C=C2)C(=O)OC)[N+](=O)[O-])C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC2=C(C=C(C=C2)C(=O)OC)[N+](=O)[O-])C)SC#N

InChI

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