3-[5-methoxy-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate hydrate

Systemtic Name: 3-[5-methoxy-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate hydrate Openeye Name: 3-[5-methoxy-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate hydrate CAS Name: 3-[5-methoxy-2-[(E)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate hydrate IUPAC Name: 3-[5-methoxy-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate hydrate Traditional Name: 3-[5-methoxy-2-[(E)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate hydrate Formula: C16H23NO5S3 MolecularWeight: 405.55252

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H21NO4S3.H2O/c1-4-13(22-3)11-16-17(8-5-9-24(18,19)20)14-10-12(21-2)6-7-15(14)23-16;/h6-7,10-11H,4-5,8-9H2,1-3H3;1H2/b13-11+;