N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide

Base Information

• Chemical Name: N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide
• CAS No.: 200726-43-8
• Molecular Formula: C₁₈H₁₈N₂OS
• Molecular Weight: 310.42
• European Community (EC) Number: 644-941-0
• ChEMBL ID: CHEMBL589916
• Mol file: 200726-43-8.mol

Synonyms:N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide;200726-43-8;N-(Benzo[d]thiazol-2-yl)-4-(tert-butyl)benzamide;MMV142383;Oprea1_126330;Oprea1_694964;CHEMBL589916;SCHEMBL4910056;NSC766562;STK086548;AKOS000677884;NSC-766562;SJ000007534;SR-01000412381;SR-01000412381-1

Chemical Property of N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide

Chemical Property:

• PKA: 9.30±0.70(Predicted)
• Density: 1.232±0.06 g/cm3(Predicted)
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 310.11398438
• Heavy Atom Count: 22
• Complexity: 398

Purity/Quality:

N-(1,3-BENZOTHIAZOL-2-YL)-4-TERT-BUTYLBENZAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3S2

Technology Process of N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide

There total 3 articles about N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide 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: 79.0%

2-amino-benzthiazole (136-95-8,102337-98-4,84293-42-5) + carbon monoxide (201230-82-2) + 1-tert-butyl-4-iodobenzene (35779-04-5) → N-(benzothiazol-2-yl)-4-(tert-butyl)benzamide (200726-43-8)

Guidance literature:

With palladium diacetate; triethylamine; triphenylphosphine; In N,N-dimethyl-formamide; at 70 ℃; for 24h;

DOI:10.1016/j.tet.2019.02.026

Reference yield:

2-amino-benzthiazole (136-95-8,102337-98-4,84293-42-5) + p-tert-butyl benzoyl chloride (1710-98-1) → N-(benzothiazol-2-yl)-4-(tert-butyl)benzamide (200726-43-8)

Guidance literature:

In dichloromethane; at 20 - 70 ℃; for 5h; Alkaline conditions;

DOI:10.1007/s10600-017-2212-z

Reference yield:

4-(1,1-dimethylethyl)benzoic acid (98-73-7) → N-(benzothiazol-2-yl)-4-(tert-butyl)benzamide (200726-43-8)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / 2 h / 80 °C / Alkaline conditions

2: dichloromethane / 5 h / 20 - 70 °C / Alkaline conditions

With thionyl chloride; In dichloromethane;

DOI:10.1007/s10600-017-2212-z

upstream raw materials:

2-amino-benzthiazole

p-tert-butyl benzoyl chloride

4-(1,1-dimethylethyl)benzoic acid

carbon monoxide