3-(2-Carboxyethyl)-2-[2-[[3-(2-Carboxyethyl)-3H-Benzothiazol-2-Ylidene]Methyl]But-1-Enyl]-5-Chlorobenzothiazolium Iodide
[CAS# 94158-26-6]

Identification

• Name: 3-(2-Carboxyethyl)-2-[2-[[3-(2-Carboxyethyl)-3H-Benzothiazol-2-Ylidene]Methyl]But-1-Enyl]-5-Chlorobenzothiazolium Iodide
• Synonyms: 3-[(2Z)-2-[(2E)-2-[[3-(2-Carboxyethyl)-5-Chloro-2H-1,3-Benzothiazol-1-Ium-2-Yl]Methylene]Butylidene]-1,3-Benzothiazol-3-Yl]Propanoic Acid Iodide; 3-[(2Z)-2-[(E)-3-[3-(2-Carboxyethyl)-5-Chloro-2H-1,3-Benzothiazol-1-Ium-2-Yl]-2-Ethyl-Prop-2-Enylidene]-1,3-Be
• Molecular Formula: C₂₅H₂₆ClIN₂O₄S₂
• Molecular Weight: 644.97
• CAS Registry Number: 94158-26-6
• EINECS: 303-097-0
• SMILES: [SH+]1C(N(C2=C1C=CC(=C2)Cl)CCC(O)=O)\C=C(CC)\C=C\4SC3=CC=CC=C3N4CCC(O)=O.[I-]
• InChI: 1S/C25H25ClN2O4S2.HI/c1-2-16(13-22-27(11-9-24(29)30)18-5-3-4-6-20(18)33-22)14-23-28(12-10-25(31)32)19-15-17(26)7-8-21(19)34-23;/h3-8,13-15,23H,2,9-12H2,1H3,(H,29,30)(H,31,32);1H/b16-14+,22-13-
• InChIKey: GBLSVEKSKRTDBO-CVAAUEDBSA-N