3-[(2Z)-5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C20H20N2O4S3 MolecularWeight: 448.5788

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=CC=CC=C21)C=C3N(C4=C(S3)C=CC(=C4)OC)CCCS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(SC2=CC=CC=C21)/C=C\3/N(C4=C(S3)C=CC(=C4)OC)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C20H20N2O4S3/c1-21-15-6-3-4-7-17(15)27-19(21)13-20-22(10-5-11-29(23,24)25)16-12-14(26-2)8-9-18(16)28-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3