3-[(2E)-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2E)-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2E)-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C24H26N2O4S3 MolecularWeight: 502.66924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H26N2O4S3/c1-4-25-19-8-5-6-9-21(19)31-23(25)14-17(2)15-24-26(12-7-13-33(27,28)29)20-16-18(30-3)10-11-22(20)32-24/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3