3-[2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-(3-fluorophenyl)vinyl]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-1-thieno[2,3-e][1,3]benzothiazol-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-(3-fluorophenyl)vinyl]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Formula: C21H18FNO4S3 MolecularWeight: 463.565323

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C3=C1C=CS3)[N+](=C(S2)C=CC4=CC(=CC=C4)F)CCCS(=O)(=O)[O-]

Isomeric SMILES

COC1=CC2=C(C3=C1C=CS3)[N+](=C(S2)/C=C/C4=CC(=CC=C4)F)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C21H18FNO4S3/c1-27-17-13-18-20(21-16(17)8-10-28-21)23(9-3-11-30(24,25)26)19(29-18)7-6-14-4-2-5-15(22)12-14/h2,4-8,10,12-13H,3,9,11H2,1H3/b7-6+