4-[(E)-(2-mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid

Base Information

• Chemical Name: 4-[(E)-(2-mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid
• CAS No.: 103987-82-2
• Molecular Formula: C11H7NO3S2
• Molecular Weight: 265.31
• Hs Code.: 2934100090
• DSSTox Substance ID: DTXSID501188622
• Mol file: 103987-82-2.mol

Synonyms:103987-82-2;4-[(E)-(2-mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid;DTXSID501188622;AKOS030744668;FT-0679482;4-[(4-Oxo-2-thioxo-5-thiazolidinylidene)methyl]benzoic acid;4-[(E)-(2-Mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoicacid

Chemical Property of 4-[(E)-(2-mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid

Chemical Property:

• Vapor Pressure: 2.65E-10mmHg at 25°C
• Boiling Point: 487.1°C at 760 mmHg
• Flash Point: 248.4°C
• PSA: 130.83000
• Density: 1.6g/cm³
• LogP: 1.72050
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 264.98673543
• Heavy Atom Count: 17
• Complexity: 398

Purity/Quality:

97% ^*data from raw suppliers

4-[(Z)-(4-Oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=C2C(=O)NC(=S)S2)C(=O)O

Technology Process of 4-[(E)-(2-mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid

There total 1 articles about 4-[(E)-(2-mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid 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:

2-thioxo-4-thiazolidinone (141-84-4) + 4-Carboxybenzaldehyde (619-66-9) → 4-(4-oxo-2-thioxo-thiazolidin-5-ylidenemethyl)-benzoic acid (103987-82-2)

Guidance literature:

With ammonia;

DOI:10.1139/v58-229

Reference yield:

4-(4-oxo-2-thioxo-thiazolidin-5-ylidenemethyl)-benzoic acid (103987-82-2) + C12H18N2O (1306354-38-0) → C23H23N3O3S2 (1373268-03-1)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃; for 16h; Inert atmosphere;

DOI:10.1016/j.bmcl.2012.02.100

Reference yield:

4-(4-oxo-2-thioxo-thiazolidin-5-ylidenemethyl)-benzoic acid (103987-82-2) + (2R)-2-amino-3-tert-butoxy-N-(2-n-propylphenyl)propanamide (1352436-61-3) → C27H31N3O4S2 (1373267-99-2)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃; for 16h; Inert atmosphere;

DOI:10.1016/j.bmcl.2012.02.100

upstream raw materials:

2-thioxo-4-thiazolidinone

4-Carboxybenzaldehyde

Downstream raw materials:

4-((E)-2-Carboxy-2-mercapto-vinyl)-benzoic acid

C₂₃H₂₃N₃O₃S₂

C₂₇H₃₁N₃O₄S₂

C₂₉H₂₇N₃O₃S₂

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