5-[4-[(2S)-2-(1H-Benzimidazol-2-yl)-2-(2-benzothiazolylamino)ethyl]-2-fluorophenyl]-3-isothiazolidinone 1,1-dioxide

Base Information

• Chemical Name: 5-[4-[(2S)-2-(1H-Benzimidazol-2-yl)-2-(2-benzothiazolylamino)ethyl]-2-fluorophenyl]-3-isothiazolidinone 1,1-dioxide
• CAS No.: 850321-90-3
• Molecular Formula: C₂₅H₂₀FN₅O₃S₂
• Molecular Weight: 521.596
• Mol file: 850321-90-3.mol

Synonyms:5-[4-[(2S)-2-(1H-Benzimidazol-2-yl)-2-(2-benzothiazolylamino)ethyl]-2-fluorophenyl]-3-isothiazolidinone 1,1-dioxide;3-Isothiazolidinone, 5-[4-[(2S)-2-(1H-benziMidazol-2-yl)-2-(2-benzothiazolylaMino)ethyl]-2-fluorophenyl]-, 1,1-dioxide;5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-fluorophenyl]-1,1-dioxo-1,2-thiazolidin-3-one

Chemical Property of 5-[4-[(2S)-2-(1H-Benzimidazol-2-yl)-2-(2-benzothiazolylamino)ethyl]-2-fluorophenyl]-3-isothiazolidinone 1,1-dioxide

Chemical Property:

• PKA: 4.04±0.40(Predicted)
• PSA: 156.95000
• Density: 1.548
• LogP: 6.02810

Purity/Quality:

99% ^*data from raw suppliers

5-[4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(2-BENZOTHIAZOLYLAMINO)ETHYL]-2-FLUOROPHENYL]-3-ISOTHIAZOLIDINONE-1,1-DIOXIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 5-[4-[(2S)-2-(1H-Benzimidazol-2-yl)-2-(2-benzothiazolylamino)ethyl]-2-fluorophenyl]-3-isothiazolidinone 1,1-dioxide

There total 3 articles about 5-[4-[(2S)-2-(1H-Benzimidazol-2-yl)-2-(2-benzothiazolylamino)ethyl]-2-fluorophenyl]-3-isothiazolidinone 1,1-dioxide 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%

1-{1-(1H-benzoimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1λ6-isothiazolidin-5-yl)-phenyl]-ethyl}-3-phenyl-thiourea → 5-{4-[2-(1H-benzoimidazol-2-yl)-2-(benzothiazol-2-ylamino)-ethyl]-2-fluoro-phenyl}-1,1-dioxo-1λ6-isothiazolidin-3-one (850321-90-3)

Guidance literature:

With benzyltrimethylammonium tribromide; acetic acid; at 20 ℃; for 1.5h;

DOI:10.1016/j.bmcl.2006.10.079

Reference yield:

5-{4-[2-amino-2-(1H-benzoimidazol-2-yl)-ethyl]-2-fluoro-phenyl}-1,1-dioxo-1λ6-isothiazolidin-3-one → 5-{4-[2-(1H-benzoimidazol-2-yl)-2-(benzothiazol-2-ylamino)-ethyl]-2-fluoro-phenyl}-1,1-dioxo-1λ6-isothiazolidin-3-one (850321-90-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / TEA / CH₂Cl₂ / 1 h / 20 °C

2: 62 percent / benzyltrimethylammonium tribromide; HOAc / 1.5 h / 20 °C

With benzyltrimethylammonium tribromide; TEA; acetic acid; In dichloromethane;

DOI:10.1016/j.bmcl.2006.10.079

Reference yield:

phenyl isothiocyanate (103-72-0) → 5-{4-[2-(1H-benzoimidazol-2-yl)-2-(benzothiazol-2-ylamino)-ethyl]-2-fluoro-phenyl}-1,1-dioxo-1λ6-isothiazolidin-3-one (850321-90-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / TEA / CH₂Cl₂ / 1 h / 20 °C

2: 62 percent / benzyltrimethylammonium tribromide; HOAc / 1.5 h / 20 °C

With benzyltrimethylammonium tribromide; TEA; acetic acid; In dichloromethane;

DOI:10.1016/j.bmcl.2006.10.079

upstream raw materials:

phenyl isothiocyanate

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