[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 5-bromanylpyridine-3-carboxylate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 5-bromanylpyridine-3-carboxylate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 5-bromopyridine-3-carboxylate CAS Name: 5-bromo-3-pyridinecarboxylic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate Traditional Name: 5-bromonicotinic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C16H12BrN3O3S MolecularWeight: 406.25378

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=CC(=CN=C2)Br

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=CC(=CN=C2)Br

InChI

InChI=1S/C16H12BrN3O3S/c1-10-4-13(24-9-18)2-3-14(10)20-15(21)8-23-16(22)11-5-12(17)7-19-6-11/h2-7H,8H2,1H3,(H,20,21)