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

Systemtic Name: 3-[(2Z)-5-chloranyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C20H19ClN2O3S3 MolecularWeight: 467.02446

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC[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/C20H19ClN2O3S3/c1-2-22-15-6-3-4-7-17(15)27-19(22)13-20-23(10-5-11-29(24,25)26)16-12-14(21)8-9-18(16)28-20/h3-4,6-9,12-13H,2,5,10-11H2,1H3