[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 1-oxidopyridin-1-ium-2-carboxylate CAS Name: 1-oxido-2-pyridin-1-iumcarboxylic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-carboxylic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C16H13N3O4S MolecularWeight: 343.35712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=CC=CC=[N+]2[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C16H13N3O4S/c1-11-8-12(24-10-17)5-6-13(11)18-15(20)9-23-16(21)14-4-2-3-7-19(14)22/h2-8H,9H2,1H3,(H,18,20)