3-[2-[(Z)-2-ethoxy-2-methylsulfanyl-ethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(Z)-2-ethoxy-2-methylsulfanyl-ethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(Z)-2-ethoxy-2-methylsulfanyl-vinyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(Z)-2-ethoxy-2-(methylthio)ethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(Z)-2-ethoxy-2-methylsulfanylethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(Z)-2-ethoxy-2-(methylthio)vinyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C16H22NO5S3+ MolecularWeight: 404.54458

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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/p+1/b16-11-