(Z)-Ethoxy[3-methyl-2-(methylsulfanyl)-4-oxo-1,3-thiazol-3-ium-5(4H)-ylidene]methanolate

Base Information

• Chemical Name: (Z)-Ethoxy[3-methyl-2-(methylsulfanyl)-4-oxo-1,3-thiazol-3-ium-5(4H)-ylidene]methanolate
• CAS No.: 63910-16-7
• Molecular Formula: C₈H₁₁NO₃S₂
• Molecular Weight: 233.312
• DSSTox Substance ID: DTXSID20715280
• NSC Number: 295411
• Mol file: 63910-16-7.mol

Synonyms:63910-16-7;DTXSID20715280;NSC295411;NSC-295411;(Z)-Ethoxy[3-methyl-2-(methylsulfanyl)-4-oxo-1,3-thiazol-3-ium-5(4H)-ylidene]methanolate

Chemical Property of (Z)-Ethoxy[3-methyl-2-(methylsulfanyl)-4-oxo-1,3-thiazol-3-ium-5(4H)-ylidene]methanolate

Chemical Property:

• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 233.01803556
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C([N+](=C(S1)SC)C)[O-]

Technology Process of (Z)-Ethoxy[3-methyl-2-(methylsulfanyl)-4-oxo-1,3-thiazol-3-ium-5(4H)-ylidene]methanolate

There total 3 articles about (Z)-Ethoxy[3-methyl-2-(methylsulfanyl)-4-oxo-1,3-thiazol-3-ium-5(4H)-ylidene]methanolate 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:

diethyl 2-chloromalonate (14064-10-9) → 5-ethoxycarbonyl-3-methyl-2-methylsulfanyl-4-oxo-4,5-dihydro-thiazolium betaine (63910-16-7)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylformamide

2: NaOEt / ethanol

With sodium ethanolate; In ethanol; N,N-dimethyl-formamide;

Reference yield:

3-methyl-4-oxo-2-thioxo-thiazolidine-5-carboxylic acid ethyl ester (63909-87-5) + methyl iodide (74-88-4) → 5-ethoxycarbonyl-3-methyl-2-methylsulfanyl-4-oxo-4,5-dihydro-thiazolium betaine (63910-16-7)

Guidance literature:

With sodium ethanolate; In ethanol;

Reference yield:

4-oxo-2-thioxo-thiazolidine-5-carboxylic acid ethyl ester (63910-18-9) + methyl iodide (74-88-4) → 5-ethoxycarbonyl-3-methyl-2-methylsulfanyl-4-oxo-4,5-dihydro-thiazolium betaine (63910-16-7)

Guidance literature:

In chloroform; Multistep reaction; Heating; EtN(iPr)2;

upstream raw materials:

4-oxo-2-thioxo-thiazolidine-5-carboxylic acid ethyl ester

methyl iodide

3-methyl-4-oxo-2-thioxo-thiazolidine-5-carboxylic acid ethyl ester

diethyl 2-chloromalonate

Downstream raw materials:

5-ethoxycarbonyl-2-(2-hydroxy-ethylsulfanyl)-3-methyl-4-oxo-4,5-dihydro-thiazolium betaine