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

Systemtic Name: ethyl 2-[2-(phenylmethyl)-1,3-benzothiazol-3-ium-3-yl]ethanoate bromide Openeye Name: ethyl 2-(2-benzyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide CAS Name: 2-[2-(phenylmethyl)-1,3-benzothiazol-3-ium-3-yl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-(2-benzyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide Traditional Name: 2-(2-benzyl-1,3-benzothiazol-3-ium-3-yl)acetic acid ethyl ester bromide Formula: C18H18BrNO2S MolecularWeight: 392.31002

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1=C(SC2=CC=CC=C21)CC3=CC=CC=C3.[Br-]

Isomeric SMILES

CCOC(=O)C[N+]1=C(SC2=CC=CC=C21)CC3=CC=CC=C3.[Br-]

InChI

InChI=1S/C18H18NO2S.BrH/c1-2-21-18(20)13-19-15-10-6-7-11-16(15)22-17(19)12-14-8-4-3-5-9-14;/h3-11H,2,12-13H2,1H3;1H/q+1;/p-1