Thiocyanic acid, 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester

Base Information

• Chemical Name: Thiocyanic acid, 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester
• CAS No.: 91918-77-3
• Molecular Formula: C₂₀H₁₆N₄O₃S₂
• Molecular Weight: 424.504
• DSSTox Substance ID: DTXSID20238782
• Wikidata: Q83121099
• Mol file: 91918-77-3.mol

Synonyms:91918-77-3;Thiocyanic acid, 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester;6-Phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl thiocyanate;DTXSID20238782;C20H16N4O3S2;C20-H16-N4-O3-S2;LS-152725

Chemical Property of Thiocyanic acid, 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.4g/cm³
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 424.06638273
• Heavy Atom Count: 29
• Complexity: 586

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=NN3C(=C(N=C3S2)C4=CC=CC=C4)SC#N

Technology Process of Thiocyanic acid, 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester

There total 3 articles about Thiocyanic acid, 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester 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: 45.0%

potassium thioacyanate (333-20-0) + 2-(3,4,5-trimethoxyphenyl)-6-phenylimidazo<2,1-b>-1,3,4-thiadiazole (83805-45-2) → 6-Phenyl-5-thiocyanato-2-(3,4,5-trimethoxy-phenyl)-imidazo[2,1-b][1,3,4]thiadiazole (91918-77-3)

Guidance literature:

With bromine; In acetic acid; at 10 - 15 ℃;

Reference yield:

2-(3,4,5-trimethoxyphenyl)-5-amino-1,3,4-thiadiazole (28004-59-3) → 6-Phenyl-5-thiocyanato-2-(3,4,5-trimethoxy-phenyl)-imidazo[2,1-b][1,3,4]thiadiazole (91918-77-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 65 percent / dimethylformamide; ethanol / 3 h / Heating

2: 45 percent / Br₂ / acetic acid / 10 - 15 °C

With bromine; In ethanol; acetic acid; N,N-dimethyl-formamide;

Reference yield:

α-bromoacetophenone (70-11-1) → 6-Phenyl-5-thiocyanato-2-(3,4,5-trimethoxy-phenyl)-imidazo[2,1-b][1,3,4]thiadiazole (91918-77-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 65 percent / dimethylformamide; ethanol / 3 h / Heating

2: 45 percent / Br₂ / acetic acid / 10 - 15 °C

With bromine; In ethanol; acetic acid; N,N-dimethyl-formamide;

upstream raw materials:

potassium thioacyanate

2-(3,4,5-trimethoxyphenyl)-6-phenylimidazo<2,1-b>-1,3,4-thiadiazole

2-(3,4,5-trimethoxyphenyl)-5-amino-1,3,4-thiadiazole

α-bromoacetophenone