3-[(2Z)-5-chloranyl-2-[(3-ethyl-6-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-ethyl-6-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-ethyl-6-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-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-chloro-2-[(3-ethyl-6-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-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C21H21ClN2O3S3 MolecularWeight: 481.05104

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=C1C=CC(=C2)C)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=C1C=CC(=C2)C)/C=C\3/N(C4=C(S3)C=CC(=C4)Cl)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C21H21ClN2O3S3/c1-3-23-16-7-5-14(2)11-19(16)29-20(23)13-21-24(9-4-10-30(25,26)27)17-12-15(22)6-8-18(17)28-21/h5-8,11-13H,3-4,9-10H2,1-2H3