4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile

Base Information

• Chemical Name: 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
• CAS No.: 29947-08-8
• Molecular Formula: C11H6 N2 O S2
• Molecular Weight: 246.313
• NSC Number: 409011
• DSSTox Substance ID: DTXSID90361314
• Nikkaji Number: J1.384.181K
• Wikidata: Q82143597
• ChEMBL ID: CHEMBL68578
• Mol file: 29947-08-8.mol

Synonyms:4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile;CHEMBL68578;(5Z)-2-Thioxo-5-(4-cyanobenzylidene)thiazolidine-4-one;29947-08-8;NSC409011;SCHEMBL12961170;HMS545A21;DTXSID90361314;BDBM50092285;AKOS001295804;NSC-409011;4-[4-Oxo-2-thioxo-thiazolidin-(5Z)-ylidenemethyl]-benzonitrile

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

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.5g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 245.99215517
• Heavy Atom Count: 16
• Complexity: 400

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=C2C(=O)NC(=S)S2)C#N
• Isomeric SMILES: C1=CC(=CC=C1/C=C\2/C(=O)NC(=S)S2)C#N

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

There total 2 articles about 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile 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: 92.0%

2-thioxo-4-thiazolidinone (141-84-4) + 4-cyanobenzaldehyde (105-07-7) → (5Z)-4-((4-oxo-2-thioxothiazolidin-5-ylidene)methyl)benzonitrile (29947-08-8)

Guidance literature:

With ammonium acetate; In toluene; at 160 ℃; for 0.0833333h; Microwave irradiation;

DOI:10.1021/jm201243p

Reference yield:

2-thioxo-4-thiazolidinone (141-84-4) + 4-cyanobenzaldehyde (105-07-7) → 4-(4-oxo-2-thioxo-thiazolidin-5-ylidenemethyl)-benzonitrile (29947-08-8)

Guidance literature:

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

Reference yield:

Cysteamine (60-23-1) + (5Z)-4-((4-oxo-2-thioxothiazolidin-5-ylidene)methyl)benzonitrile (29947-08-8) → C13H13N3OS3

Guidance literature:

In dimethylsulfoxide-d6; for 0.0833333h;

upstream raw materials:

2-thioxo-4-thiazolidinone

4-cyanobenzaldehyde

Downstream raw materials:

4-{[4-oxo-2-(piperidin-1-yl)thiazol-5(4H)-ylidene]methyl}benzonitrile

4-[(2-morpholino-4-oxothiazol-5(4H)-ylidene)methyl]benzonitrile

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