5-Bromo-2-(methylthio)benzo[d]thiazole

Base Information

• Chemical Name: 5-Bromo-2-(methylthio)benzo[d]thiazole
• CAS No.: 203395-29-3
• Molecular Formula: C8H6BrNS2
• Molecular Weight: 260.17394
• Hs Code.: 2934200090
• DSSTox Substance ID: DTXSID90384225
• Wikidata: Q82176200
• Mol file: 203395-29-3.mol

Synonyms:5-Bromo-2-(methylthio)benzo[d]thiazole;203395-29-3;5-Bromo-2-(methylthio)benzothiazole;5-bromo-2-methylsulfanyl-1,3-benzothiazole;Benzothiazole, 5-bromo-2-(methylthio)-;SCHEMBL3468909;DTXSID90384225;PSMLEPVOELTZAZ-UHFFFAOYSA-N;MFCD01935107;AKOS015834696;DS-17086;5-bromo-2-(methylthio)-1,3-benzothiazole;CS-0187108;C73837;A879704

Chemical Property of 5-Bromo-2-(methylthio)benzo[d]thiazole

Chemical Property:

• PSA: 66.43000
• LogP: 3.78070
• Storage Temp.: Room temperature.
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 258.91250
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

99%, ^*data from raw suppliers

5-Bromo-2-(methylthio)benzo[d]thiazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC2=C(S1)C=CC(=C2)Br

Technology Process of 5-Bromo-2-(methylthio)benzo[d]thiazole

There total 4 articles about 5-Bromo-2-(methylthio)benzo[d]thiazole 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: 98.0%

5-bromo-1,3-benzothiazole-2-thiol (71216-20-1) + methyl iodide (74-88-4) → 5-bromo-2-methylsulfanyl-1,3-benzothiazole (203395-29-3)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 4h; Inert atmosphere;

DOI:10.1021/acsinfecdis.0c00700

Reference yield:

potassium ethyl xanthogenate (140-89-6) + methyl iodide (74-88-4) → 5-bromo-2-methylsulfanyl-1,3-benzothiazole (203395-29-3)

Guidance literature:

potassium ethyl xanthogenate; 5-bromo-2-haloaniline; In N,N-dimethyl-formamide; at 140 ℃; for 4h;

methyl iodide; With triethylamine; In ethanol; at 80 ℃; for 1h;

DOI:10.1021/acs.jmedchem.8b00583

Reference yield:

2,5-dibromoaniline (3638-73-1) → 5-bromo-2-methylsulfanyl-1,3-benzothiazole (203395-29-3)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethyl sulfoxide / 160 °C

2: triethylamine / dichloromethane / 4 h / 0 - 20 °C / Inert atmosphere

With triethylamine; In dichloromethane; dimethyl sulfoxide;

DOI:10.1021/acsinfecdis.0c00700

upstream raw materials:

5-bromo-1,3-benzothiazole-2-thiol

methyl iodide

potassium ethyl xanthogenate

5-bromo-2-fluoroaniline

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