2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate bromide

Systemtic Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate bromide Openeye Name: 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl benzoate bromide CAS Name: benzoic acid 2-(4-methyl-3-phenacyl-5-thiazol-3-iumyl)ethyl ester bromide IUPAC Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate bromide Traditional Name: benzoic acid 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl ester bromide Formula: C21H20BrNO3S MolecularWeight: 446.3574

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3.[Br-]

Isomeric SMILES

CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3.[Br-]

InChI

InChI=1S/C21H20NO3S.BrH/c1-16-20(12-13-25-21(24)18-10-6-3-7-11-18)26-15-22(16)14-19(23)17-8-4-2-5-9-17;/h2-11,15H,12-14H2,1H3;1H/q+1;/p-1