[2-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] benzoate

Systemtic Name: [2-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] benzoate Openeye Name: [2-(2-bromoethyl)-3-(5-methylsulfonylthiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] benzoate CAS Name: benzoic acid [2-(2-bromoethyl)-3-(5-methylsulfonyl-2-thiazolyl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [2-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] benzoate Traditional Name: benzoic acid [2-(2-bromoethyl)-3-(5-mesylthiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C16H18BrN3O5S2 MolecularWeight: 476.36522

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CN=C(S1)[N+]2(C(CNC2CCBr)OC(=O)C3=CC=CC=C3)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CN=C(S1)[N+]2(C(CNC2CCBr)OC(=O)C3=CC=CC=C3)[O-]

InChI

InChI=1S/C16H18BrN3O5S2/c1-27(23,24)14-10-19-16(26-14)20(22)12(7-8-17)18-9-13(20)25-15(21)11-5-3-2-4-6-11/h2-6,10,12-13,18H,7-9H2,1H3