4-Thiazolecarboxylic acid, 2-(((cyclohexylamino)((2-methyl-4-quinolinyl)amino)methylene)amino)-, ethyl ester

Base Information

• Chemical Name: 4-Thiazolecarboxylic acid, 2-(((cyclohexylamino)((2-methyl-4-quinolinyl)amino)methylene)amino)-, ethyl ester
• CAS No.: 71079-22-6
• Molecular Formula: C₂₃H₂₇N₅O₂S
• Molecular Weight: 437.566
• DSSTox Substance ID: DTXSID50221283
• ChEMBL ID: CHEMBL61698
• Mol file: 71079-22-6.mol

Synonyms:BRN 5658015;4-Thiazolecarboxylic acid, 2-(((cyclohexylamino)((2-methyl-4-quinolinyl)amino)methylene)amino)-, ethyl ester;Ethyl 2-((N-cyclohexyl-N'-(2-methylquinolyl)amidino)amino)-4-thiazolecarboxylate;4-Thiazolecarboxylic acid, 2-((N-cyclohexyl-N'-(2-methylquinolyl)amidino)amino)-, ethyl ester;4-Thiazolecarboxylic acid, 2-(3-cyclohexyl-2-(2-methyl-4-quinolyl)guanidino)-, ethyl ester;71079-22-6;CHEMBL61698;C23H27N5O2S;DTXSID50221283;LS-150866

Chemical Property of 4-Thiazolecarboxylic acid, 2-(((cyclohexylamino)((2-methyl-4-quinolinyl)amino)methylene)amino)-, ethyl ester

Chemical Property:

• Vapor Pressure: 3.02E-14mmHg at 25°C
• Boiling Point: 597.6°C at 760 mmHg
• Flash Point: 315.2°C
• Density: 1.33g/cm³
• XLogP3: 5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 437.18854629
• Heavy Atom Count: 31
• Complexity: 627

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=CSC(=N1)NC(=NC2CCCCC2)NC3=CC(=NC4=CC=CC=C43)C

Technology Process of 4-Thiazolecarboxylic acid, 2-(((cyclohexylamino)((2-methyl-4-quinolinyl)amino)methylene)amino)-, ethyl ester

There total 3 articles about 4-Thiazolecarboxylic acid, 2-(((cyclohexylamino)((2-methyl-4-quinolinyl)amino)methylene)amino)-, ethyl ester 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: 57.0%

2-aminothiazole-4-carboxylate (5398-36-7) + N1-cyclohexyl-N2-(2-methyl-4-quinolyl)carbodiimide (71079-18-0) → 2-[N'-cyclohexyl-N''-(2-methyl-quinolin-4-yl)-guanidino]-thiazole-4-carboxylic acid ethyl ester (71079-22-6)

Guidance literature:

In toluene; for 1h; Heating;

DOI:10.1021/jm00175a004

Reference yield:

N-cyclohexyl-N'-4-(2-methylquinolyl)urea (71070-70-7) → 2-[N'-cyclohexyl-N''-(2-methyl-quinolin-4-yl)-guanidino]-thiazole-4-carboxylic acid ethyl ester (71079-22-6)

Guidance literature:

Multi-step reaction with 2 steps

1: Ph₃P, Et₃N / CCl₄; CH₂Cl₂ / 2 h / Heating

2: 57 percent / toluene / 1 h / Heating

With triethylamine; triphenylphosphine; In tetrachloromethane; dichloromethane; toluene;

DOI:10.1021/jm00175a004

Reference yield:

→ 2-[N'-cyclohexyl-N''-(2-methyl-quinolin-4-yl)-guanidino]-thiazole-4-carboxylic acid ethyl ester (71079-22-6)

Guidance literature:

4-Carbonsaeureethylesterthiazolylamin, entspr. Carbodiimid;

upstream raw materials:

2-aminothiazole-4-carboxylate

N¹-cyclohexyl-N²-(2-methyl-4-quinolyl)carbodiimide

N-cyclohexyl-N'-4-(2-methylquinolyl)urea