4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

Base Information

• Chemical Name: 4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
• CAS No.: 29947-13-5
• Molecular Formula: C₁₄H₁₁NO₃S₂
• Molecular Weight: 305.378
• NSC Number: 409001
• DSSTox Substance ID: DTXSID00364316
• Wikidata: Q82148196
• Mol file: 29947-13-5.mol

Synonyms:NSC409001;29947-13-5;DTXSID00364316;AKOS000287984;NSC-409001

Chemical Property of 4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

Chemical Property:

• Vapor Pressure: 1.3E-10mmHg at 25°C
• Boiling Point: 494.9°C at 760 mmHg
• Flash Point: 253.1°C
• Density: 1.46g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 305.01803556
• Heavy Atom Count: 20
• Complexity: 479

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCN1C(=O)C(=CC2=CC=C(C=C2)C(=O)O)SC1=S
• Isomeric SMILES: C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)C(=O)O)/SC1=S

Technology Process of 4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

There total 2 articles about 4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-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: 98.0%

3-allylrhodanine (1457-47-2) + 4-Carboxybenzaldehyde (619-66-9) → 3-Allyl-5-(4-Carboxyphenylmethylen)-rhodanin (29947-13-5)

Guidance literature:

With ammonium acetate; acetic acid; at 180 ℃; for 0.0833333h; Microwave irradiation;

DOI:10.1021/jm400828u

Reference yield:

3-allylrhodanine (1457-47-2) + 4-Carboxybenzaldehyde (619-66-9) → 4-(3-allyl-4-oxo-2-thioxo-thiazolidin-5-ylidenemethyl)-benzoic acid (29947-13-5)

Guidance literature:

With sodium acetate; acetic anhydride; In acetic acid; for 0.5h; Heating;

upstream raw materials:

3-allylrhodanine

4-Carboxybenzaldehyde

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