[4-[(E)-2-[3-(2-acetyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]phenyl]methanesulfonate

Systemtic Name: [4-[(E)-2-[3-(2-acetyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]phenyl]methanesulfonate Openeye Name: [4-[(E)-2-[3-(2-acetoxyethyl)-1,3-benzothiazol-3-ium-2-yl]vinyl]phenyl]methanesulfonate CAS Name: [4-[(E)-2-[3-(2-acetyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]phenyl]methanesulfonate IUPAC Name: [4-[(E)-2-[3-(2-acetyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]phenyl]methanesulfonate Traditional Name: [4-[(E)-2-[3-(2-acetoxyethyl)-1,3-benzothiazol-3-ium-2-yl]vinyl]phenyl]methanesulfonate Formula: C20H19NO5S2 MolecularWeight: 417.49856

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)CS(=O)(=O)[O-]

Isomeric SMILES

CC(=O)OCC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)CS(=O)(=O)[O-]

InChI

InChI=1S/C20H19NO5S2/c1-15(22)26-13-12-21-18-4-2-3-5-19(18)27-20(21)11-10-16-6-8-17(9-7-16)14-28(23,24)25/h2-11H,12-14H2,1H3/b11-10+