3-[(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C20H20N2O3S3 MolecularWeight: 432.5794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)[N+](=C(S2)C=C3N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-])C

Isomeric SMILES

CC1=CC2=C(C=C1)[N+](=C(S2)/C=C\3/N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-])C

InChI

InChI=1S/C20H20N2O3S3/c1-14-8-9-15-18(12-14)27-19(21(15)2)13-20-22(10-5-11-28(23,24)25)16-6-3-4-7-17(16)26-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3