2-[2-[2-Chloro-3-[2-(3-methyl-3H-benzthiazol-2-ylidene)-ethylidene]-1-cyclopenten-1-yl]ethenyl]-3-methyl-benzthiazolium

Base Information

• Chemical Name: 2-[2-[2-Chloro-3-[2-(3-methyl-3H-benzthiazol-2-ylidene)-ethylidene]-1-cyclopenten-1-yl]ethenyl]-3-methyl-benzthiazolium
• CAS No.: 193687-61-5
• Molecular Formula: C25H22ClN2S2+
• Molecular Weight: 641.274
• European Community (EC) Number: 812-513-4
• ChEMBL ID: CHEMBL4287486
• Mol file: 193687-61-5.mol

Synonyms:2-[2-[2-Chloro-3-[2-(3-methyl-3H-benzthiazol-2-ylidene)-ethylidene]-1-cyclopenten-1-yl]ethenyl]-3-methyl-benzthiazolium;193687-61-5;CHEMBL4287486;SCHEMBL11915523

Chemical Property of 2-[2-[2-Chloro-3-[2-(3-methyl-3H-benzthiazol-2-ylidene)-ethylidene]-1-cyclopenten-1-yl]ethenyl]-3-methyl-benzthiazolium

Chemical Property:

• PSA: 71.83000
• LogP: 9.77710
• XLogP3: 6.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 469.2410518
• Heavy Atom Count: 34
• Complexity: 915

Purity/Quality:

98%Min ^*data from raw suppliers

2-(2-(2-Chloro-3-(2-(1,3,3-trimethylindolin-2-ylidene)ethylidene)cyclopent-1-enyl)vinyl)-1,3,3-trimethyl-3H-indolium4-methylbenzenesulfonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4C)(C)C)CC3)Cl)C)C
• Isomeric SMILES: CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C\4/C(C5=CC=CC=C5N4C)(C)C)/CC3)Cl)C)C

Technology Process of 2-[2-[2-Chloro-3-[2-(3-methyl-3H-benzthiazol-2-ylidene)-ethylidene]-1-cyclopenten-1-yl]ethenyl]-3-methyl-benzthiazolium

There total 2 articles about 2-[2-[2-Chloro-3-[2-(3-methyl-3H-benzthiazol-2-ylidene)-ethylidene]-1-cyclopenten-1-yl]ethenyl]-3-methyl-benzthiazolium which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2-formyl-5-hydroxylyden-1-chlorocyclopenten (121276-93-5) + 1,3,3-Trimethyl-2-methyleneindoline (118-12-7) + toluene-4-sulfonic acid (104-15-4) → C7H7O3S(1-)*C31H34ClN2(1+) (193687-61-5)

Guidance literature:

With sodium acetate; acetic anhydride; for 1h; Heating / reflux;

Reference yield:

C32H37ClN2O + toluene-4-sulfonic acid (104-15-4) → C7H7O3S(1-)*C31H34ClN2(1+) (193687-61-5)

Guidance literature:

C₃₂H₃₇ClN₂O; toluene-4-sulfonic acid; In acetone; at 25 - 30 ℃; for 1h;

In ethyl acetate; acetone; at 50 - 55 ℃; for 1h;

upstream raw materials:

2-formyl-5-hydroxylyden-1-chlorocyclopenten

1,3,3-Trimethyl-2-methyleneindoline

toluene-4-sulfonic acid

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