methyl 4-[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanoylamino]-2-oxidanyl-benzoate bromide

Systemtic Name: methyl 4-[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanoylamino]-2-oxidanyl-benzoate bromide Openeye Name: methyl 2-hydroxy-4-[[2-[5-(2-hydroxyethyl)-4-methyl-thiazol-3-ium-3-yl]acetyl]amino]benzoate bromide CAS Name: 2-hydroxy-4-[[2-[5-(2-hydroxyethyl)-4-methyl-3-thiazol-3-iumyl]-1-oxoethyl]amino]benzoic acid methyl ester bromide IUPAC Name: methyl 2-hydroxy-4-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]benzoate bromide Traditional Name: 2-hydroxy-4-[[2-[5-(2-hydroxyethyl)-4-methyl-thiazol-3-ium-3-yl]acetyl]amino]benzoic acid methyl ester bromide Formula: C16H19BrN2O5S MolecularWeight: 431.30146

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC(=O)NC2=CC(=C(C=C2)C(=O)OC)O)CCO.[Br-]

Isomeric SMILES

CC1=C(SC=[N+]1CC(=O)NC2=CC(=C(C=C2)C(=O)OC)O)CCO.[Br-]

InChI

InChI=1S/C16H18N2O5S.BrH/c1-10-14(5-6-19)24-9-18(10)8-15(21)17-11-3-4-12(13(20)7-11)16(22)23-2;/h3-4,7,9,19H,5-6,8H2,1-2H3,(H-,17,20,21,22);1H