[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl 1-oxidanidylpyridin-1-ium-2-carboxylate

Systemtic Name: [2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: [2-(3-bromophenyl)thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate CAS Name: 1-oxido-2-pyridin-1-iumcarboxylic acid [2-(3-bromophenyl)-4-thiazolyl]methyl ester IUPAC Name: [2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-carboxylic acid [2-(3-bromophenyl)thiazol-4-yl]methyl ester Formula: C16H11BrN2O3S MolecularWeight: 391.23914

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C(=C1)C(=O)OCC2=CSC(=N2)C3=CC(=CC=C3)Br)[O-]

Isomeric SMILES

C1=CC=[N+](C(=C1)C(=O)OCC2=CSC(=N2)C3=CC(=CC=C3)Br)[O-]

InChI

InChI=1S/C16H11BrN2O3S/c17-12-5-3-4-11(8-12)15-18-13(10-23-15)9-22-16(20)14-6-1-2-7-19(14)21/h1-8,10H,9H2