4-Isothiazolecarbonitrile, 2,3-dihydro-5-[(2-methylphenyl)amino]-3-oxo-

Base Information

• Chemical Name: 4-Isothiazolecarbonitrile, 2,3-dihydro-5-[(2-methylphenyl)amino]-3-oxo-
• CAS No.: 117376-86-0
• Molecular Formula: C₁₁H₉N₃OS
• Molecular Weight: 231.278
• DSSTox Substance ID: DTXSID00556890
• Wikidata: Q82438606
• Mol file: 117376-86-0.mol

Synonyms:117376-86-0;4-Isothiazolecarbonitrile, 2,3-dihydro-5-[(2-methylphenyl)amino]-3-oxo-;CHEMBL208727;SCHEMBL21917353;DTXSID00556890;BDBM50187834;5-(o-toluidino)-3-hydroxyisothiazole-4-carbonitrile;5-(2-methylanilino)-3-oxo-isothiazole-4-carbonitrile;5-(2-Methylanilino)-3-oxo-2,3-dihydro-1,2-thiazole-4-carbonitrile

Chemical Property of 4-Isothiazolecarbonitrile, 2,3-dihydro-5-[(2-methylphenyl)amino]-3-oxo-

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 231.04663309
• Heavy Atom Count: 16
• Complexity: 382

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1NC2=C(C(=O)NS2)C#N

Technology Process of 4-Isothiazolecarbonitrile, 2,3-dihydro-5-[(2-methylphenyl)amino]-3-oxo-

There total 4 articles about 4-Isothiazolecarbonitrile, 2,3-dihydro-5-[(2-methylphenyl)amino]-3-oxo- 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: 62.0%

ethyl 2-cyanoacetate (105-56-6) + 2-tolyl isothiocyanate (614-69-7) → 5-<(2-methylphenyl)amino>-3-hydroxyisothiazole-4-carbonitrile (117376-86-0) + 3-amino-5-<(2-methylphenyl)amino>isothiazole-4-carboxylic acid ethyl ester (117377-48-7)

Guidance literature:

With chloroamine; sodium ethanolate; In ethanol; Ambient temperature; 1.) 12 h, 2.) 24 h;

Reference yield: 26.0%

cyanoacetic acid amide (107-91-5) + 2-tolyl isothiocyanate (614-69-7) → 5-<(2-methylphenyl)amino>-3-hydroxyisothiazole-4-carbonitrile (117376-86-0)

Guidance literature:

With potassium hydroxide; chloroamine; In N,N-dimethyl-formamide; Ambient temperature; 1.) 24 h, 2.) 12 h;

Reference yield:

2-cyano-2-o-tolylthiocarbamoyl-acetamide → 5-<(2-methylphenyl)amino>-3-hydroxyisothiazole-4-carbonitrile (117376-86-0)

Guidance literature:

With bromine; In ethyl acetate; at 20 ℃;

DOI:10.1016/j.bmcl.2006.05.019

upstream raw materials:

ethyl 2-cyanoacetate

2-tolyl isothiocyanate

cyanoacetic acid amide

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