3-[2-[(E)-2-ethoxy-2-methylsulfanyl-ethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-2-ethoxy-2-methylsulfanyl-ethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-ethoxy-2-methylsulfanyl-vinyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-ethoxy-2-(methylthio)ethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-ethoxy-2-methylsulfanylethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-ethoxy-2-(methylthio)vinyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C16H21NO5S3 MolecularWeight: 403.53664

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)[O-])SC

Isomeric SMILES

CCO/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)[O-])/SC

InChI

InChI=1S/C16H21NO5S3/c1-4-22-16(23-3)11-15-17(8-5-9-25(18,19)20)13-10-12(21-2)6-7-14(13)24-15/h6-7,10-11H,4-5,8-9H2,1-3H3/b16-11+