Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

Base Information

• Chemical Name: Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
• CAS No.: 951-41-7
• Molecular Formula: C11H11NO3S
• Molecular Weight: 237.27500
• DSSTox Substance ID: DTXSID70354305
• Wikidata: Q82132365
• ChEMBL ID: CHEMBL1882891
• Mol file: 951-41-7.mol

Synonyms:951-41-7;3(2H)-Benzothiazoleacetic acid, 2-oxo-, ethyl ester;ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate;SMR000103063;ethyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate;MLS000106093;SCHEMBL4616232;CHEMBL1882891;DTXSID70354305;ethyl 2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate;HMS1695C08;HMS2456G08;STK866431;AKOS000648957;EN300-235995;AB00082700-01;Ethyl 2-(2-oxobenzo[d]thiazol-3(2H)-yl)acetate;3(2h)-benzo[d]thiazoleacetic acid,2-oxo-,ethyl ester;ethyl (2-oxo-1,3-benzothiazol-3(2{H})-yl)acetate;F1641-0018

Chemical Property of Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

Chemical Property:

• PSA: 76.54000
• LogP: 1.62610
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 237.04596439
• Heavy Atom Count: 16
• Complexity: 295

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)CN1C2=CC=CC=C2SC1=O

Technology Process of Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

There total 5 articles about Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate 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: 74.0%

2(3H)-Benzothiazolone (934-34-9) + ethyl bromoacetate (105-36-2) → ethyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate (951-41-7)

Guidance literature:

With potassium carbonate; In acetone; for 4h; Heating;

Reference yield: 42.19%

2(3H)-Benzothiazolone (934-34-9) + chloroacetic acid ethyl ester (105-39-5) → ethyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate (951-41-7)

Guidance literature:

With sodium; In ethanol; for 4h; Heating;

DOI:10.1016/S0014-827X(97)00017-7

Reference yield:

2-amino-benzenethiol (137-07-5) → ethyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate (951-41-7)

Guidance literature:

Multi-step reaction with 2 steps

1: neat liquid / Microwave irradiation

2: potassium carbonate / acetone / Microwave irradiation

With potassium carbonate; In acetone;

DOI:10.14233/ajchem.2013.12903

upstream raw materials:

(2-nitrosoimino-benzothiazol-3-yl)-acetic acid ethyl ester

2(3H)-Benzothiazolone

chloroacetic acid ethyl ester

ethyl bromoacetate

Downstream raw materials:

C₁₇H₁₂ClN₅OS₂

C₁₇H₁₂BrN₅OS₂

C₁₈H₁₂F₃N₅OS₂

C₂₁H₂₁N₅OS₂