ethyl 2-[2-(2-ethoxy-2-oxidanylidene-ethyl)sulfanyl-1,3-benzothiazol-3-ium-3-yl]ethanoate bromide

Systemtic Name: ethyl 2-[2-(2-ethoxy-2-oxidanylidene-ethyl)sulfanyl-1,3-benzothiazol-3-ium-3-yl]ethanoate bromide Openeye Name: ethyl 2-[2-(2-ethoxy-2-oxo-ethyl)sulfanyl-1,3-benzothiazol-3-ium-3-yl]acetate bromide CAS Name: 2-[2-[(2-ethoxy-2-oxoethyl)thio]-1,3-benzothiazol-3-ium-3-yl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-1,3-benzothiazol-3-ium-3-yl]acetate bromide Traditional Name: 2-[2-[(2-ethoxy-2-keto-ethyl)thio]-1,3-benzothiazol-3-ium-3-yl]acetic acid ethyl ester bromide Formula: C15H18BrNO4S2 MolecularWeight: 420.34172

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H18NO4S2.BrH/c1-3-19-13(17)9-16-11-7-5-6-8-12(11)22-15(16)21-10-14(18)20-4-2;/h5-8H,3-4,9-10H2,1-2H3;1H/q+1;/p-1