5-(2-Bromobenzylidene)-2-thioxothiazolidin-4-one

Base Information

• Chemical Name: 5-(2-Bromobenzylidene)-2-thioxothiazolidin-4-one
• CAS No.: 5503-75-3
• Molecular Formula: C10H6 Br N O S2
• Molecular Weight: 300.19
• DSSTox Substance ID: DTXSID00386513
• ChEMBL ID: CHEMBL1722552
• Mol file: 5503-75-3.mol

Synonyms:MLS002667325;5503-75-3;5-(2-Bromobenzylidene)-2-thioxothiazolidin-4-one;CHEMBL1722552;DTXSID00386513;5-(2-bromobenzylidene)-rhodanine;HMS3079E08;AKOS030242428;SMR001557092

Chemical Property of 5-(2-Bromobenzylidene)-2-thioxothiazolidin-4-one

Chemical Property:

• Vapor Pressure: 5.34E-07mmHg at 25°C
• Melting Point: 189 °C(Solv: ethanol (64-17-5))
• Boiling Point: °Cat760mmHg
• PKA: 7.33±0.20(Predicted)
• Flash Point: °C
• PSA: 86.49000
• Density: 1.79g/cm³
• LogP: 3.26670
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 298.90742
• Heavy Atom Count: 15
• Complexity: 329

Purity/Quality:

97% ^*data from raw suppliers

(5E)-5-(2-Bromobenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-(2-Bromobenzylidene)-2-thioxothiazolidin-4-one

There total 4 articles about 5-(2-Bromobenzylidene)-2-thioxothiazolidin-4-one 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: 59.0%

2-thioxo-4-thiazolidinone (141-84-4) + ortho-bromobenzaldehyde (6630-33-7) → (5Z)-5-(2-bromobenzylidene)-2-thioxo-1,3-thiazolidin-4-one (5503-75-3)

Guidance literature:

With ammonia; ammonium chloride; In ethanol; water; for 2h; diastereoselective reaction; Reflux;

DOI:10.3390/molecules16065207

Reference yield:

2-thioxo-4-thiazolidinone (141-84-4) + 2-(2-bromobenzylidene)malononitrile (2698-42-2) → (5Z)-5-(2-bromobenzylidene)-2-thioxo-1,3-thiazolidin-4-one (5503-75-3)

Guidance literature:

With triethylamine; at 20 ℃;

DOI:10.1016/j.molstruc.2017.07.009

Reference yield:

ortho-bromobenzaldehyde (6630-33-7) → (5Z)-5-(2-bromobenzylidene)-2-thioxo-1,3-thiazolidin-4-one (5503-75-3)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / ethanol / 20 °C

2: triethylamine / 20 °C

With triethylamine; In ethanol;

DOI:10.1016/j.molstruc.2017.07.009

upstream raw materials:

2-thioxo-4-thiazolidinone

ortho-bromobenzaldehyde

2-(2-bromobenzylidene)malononitrile

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