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

Systemtic Name: 3-[(2Z)-5-chloranyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-5-chloro-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-5-chloro-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-chloro-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-5-chloro-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C19H17ClN2O3S3 MolecularWeight: 452.99788

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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)Cl)CCCS(=O)(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C19H17ClN2O3S3/c1-21-14-5-2-3-6-16(14)26-18(21)12-19-22(9-4-10-28(23,24)25)15-11-13(20)7-8-17(15)27-19/h2-3,5-8,11-12H,4,9-10H2,1H3