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

Systemtic Name: methyl 4-[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethoxy]-3-nitro-benzoate Openeye Name: methyl 4-[2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethoxy]-3-nitro-benzoate CAS Name: 4-[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethoxy]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethoxy]-3-nitrobenzoate Traditional Name: 4-[2-keto-2-(2-methyl-4-thiocyanato-anilino)ethoxy]-3-nitro-benzoic acid methyl ester Formula: C18H15N3O6S MolecularWeight: 401.3932

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC2=C(C=C(C=C2)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC2=C(C=C(C=C2)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C18H15N3O6S/c1-11-7-13(28-10-19)4-5-14(11)20-17(22)9-27-16-6-3-12(18(23)26-2)8-15(16)21(24)25/h3-8H,9H2,1-2H3,(H,20,22)