(phenylmethyl) 2-(1,3-benzothiazol-3-ium-3-yl)ethanoate bromide

Systemtic Name: (phenylmethyl) 2-(1,3-benzothiazol-3-ium-3-yl)ethanoate bromide Openeye Name: benzyl 2-(1,3-benzothiazol-3-ium-3-yl)acetate bromide CAS Name: 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid (phenylmethyl) ester bromide IUPAC Name: benzyl 2-(1,3-benzothiazol-3-ium-3-yl)acetate bromide Traditional Name: 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid benzyl ester bromide Formula: C16H14BrNO2S MolecularWeight: 364.25686

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)C[N+]2=CSC3=CC=CC=C32.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)C[N+]2=CSC3=CC=CC=C32.[Br-]

InChI

InChI=1S/C16H14NO2S.BrH/c18-16(19-11-13-6-2-1-3-7-13)10-17-12-20-15-9-5-4-8-14(15)17;/h1-9,12H,10-11H2;1H/q+1;/p-1