Benzamide, N-[2-(methylthio)-6-benzothiazolyl]-

Base Information

• Chemical Name: Benzamide, N-[2-(methylthio)-6-benzothiazolyl]-
• CAS No.: 104208-19-7
• Molecular Formula: C₁₅H₁₂N₂OS₂
• Molecular Weight: 300.405
• DSSTox Substance ID: DTXSID60359324
• Wikidata: Q82140498
• Mol file: 104208-19-7.mol

Synonyms:Benzamide, N-[2-(methylthio)-6-benzothiazolyl]-;104208-19-7;HMS588P21;N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide;ChemDiv1_000703;N-(2-(methylthio)benzo[d]thiazol-6-yl)benzamide;Oprea1_058173;DTXSID60359324;AKOS003628919;SR-01000906492;SR-01000906492-1;Z28341003;F0060-0181

Chemical Property of Benzamide, N-[2-(methylthio)-6-benzothiazolyl]-

Chemical Property:

• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 300.03910536
• Heavy Atom Count: 20
• Complexity: 347

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=CC=CC=C3

Technology Process of Benzamide, N-[2-(methylthio)-6-benzothiazolyl]-

There total 3 articles about Benzamide, N-[2-(methylthio)-6-benzothiazolyl]- 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:

6-amino-2-methylthiobenzo[4,5-d]thiazole (25706-29-0) + benzoyl chloride (98-88-4) → N-(2-methylsulfanyl-benzothiazol-6-yl)-benzamide (104208-19-7)

Guidance literature:

With sodium hydroxide; In ethanol; at 20 ℃; for 2h;

DOI:10.1016/j.jphotochem.2010.10.002

Reference yield:

6-amino-2-mercaptobenzothiazole (7442-07-1) → N-(2-methylsulfanyl-benzothiazol-6-yl)-benzamide (104208-19-7)

Guidance literature:

Multi-step reaction with 2 steps

1: N-ethyl-N,N-diisopropylamine / acetone / 0.25 h / 20 °C

2: sodium hydroxide / ethanol / 2 h / 20 °C

With N-ethyl-N,N-diisopropylamine; sodium hydroxide; In ethanol; acetone;

DOI:10.1016/j.jphotochem.2010.10.002

Reference yield:

N-(2-thioxo-2,3-dihydrobenzo[d]thiazol-6-yl)benzamide (16946-14-8) + dimethyl sulfate (77-78-1) → N-(2-methylsulfanyl-benzothiazol-6-yl)-benzamide (104208-19-7)

Guidance literature:

With sodium hydroxide;

upstream raw materials:

N-(2-thioxo-2,3-dihydrobenzo[d]thiazol-6-yl)benzamide

dimethyl sulfate

6-amino-2-mercaptobenzothiazole

6-amino-2-methylthiobenzo[4,5-d]thiazole

Downstream raw materials:

C₃₄H₂₉N₄O₃S⁽¹⁺⁾*I^(1-)

Br^(1-)*C₃₁H₂₅N₄O₃S⁽¹⁺⁾

Br^(1-)*C₃₆H₂₉N₄O₃S⁽¹⁺⁾

Br^(1-)*C₃₃H₂₈N₃OS⁽¹⁺⁾