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

Systemtic Name: [2-[(2-bromanyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-(2-bromo-4-thiocyanato-anilino)-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-(2-bromo-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C15H10BrN3O4S MolecularWeight: 408.2266

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1SC#N)Br)NC(=O)COC(=O)C2=CC=[N+](C=C2)[O-]

Isomeric SMILES

C1=CC(=C(C=C1SC#N)Br)NC(=O)COC(=O)C2=CC=[N+](C=C2)[O-]

InChI

InChI=1S/C15H10BrN3O4S/c16-12-7-11(24-9-17)1-2-13(12)18-14(20)8-23-15(21)10-3-5-19(22)6-4-10/h1-7H,8H2,(H,18,20)