2-Chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide

Base Information

• Chemical Name: 2-Chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
• CAS No.: 113808-40-5
• Molecular Formula: C10H7ClN4O3S
• Molecular Weight: 298.71
• ChEMBL ID: CHEMBL4452879
• DSSTox Substance ID: DTXSID40510133
• Wikidata: Q82368222
• Mol file: 113808-40-5.mol

Synonyms:113808-40-5;2-Chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide;2-Chloro-N-(5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl)acetamide;CHEMBL4452879;DTXSID40510133

Chemical Property of 2-Chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 297.9927390
• Heavy Atom Count: 19
• Complexity: 354

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=NN=C(S2)NC(=O)CCl

Technology Process of 2-Chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide

There total 2 articles about 2-Chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide 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%

5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine (833-47-6) + chloroacetyl chloride (79-04-9) → 2-chloro-N-[5-(3-nitrophenyl)-[1,3,4]-thiadiazol-2-yl]-acetamide (113808-40-5)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 4h;

DOI:10.1080/00397910701845852

Reference yield:

3-nitrobenzoic acid (121-92-6) → 2-chloro-N-[5-(3-nitrophenyl)-[1,3,4]-thiadiazol-2-yl]-acetamide (113808-40-5)

Guidance literature:

Multi-step reaction with 2 steps

1: trichlorophosphate / Reflux

2: pyridine / benzene / Reflux

With pyridine; trichlorophosphate; In benzene;

DOI:10.5012/bkcs.2011.32.3.1011

Reference yield: 78.0%

ammonium thiocyanate (1147550-11-5) + 2-chloro-N-[5-(3-nitrophenyl)-[1,3,4]-thiadiazol-2-yl]-acetamide (113808-40-5) → C11H7N5O3S2 (1018475-06-3)

Guidance literature:

In N,N-dimethyl-formamide; for 0.0833333h; microwave irradiation;

DOI:10.1080/00397910701845852

upstream raw materials:

5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine

chloroacetyl chloride

3-nitrobenzoic acid

Downstream raw materials:

C₁₁H₇N₅O₃S₂

2-[{5-(3-nitrophenyl)-[1,3,4]-thiadiazol-2-yl}imino]-1,3-thiazolidin-4-one

5-benzylidene-2-[{5-(3-nitrophenyl)-[1,3,4]-thiadiazol-2-yl}imino]-1,3-thiazolidin-4-one

2-[{5-(3-nitrophenyl)-[1,3,4]-thiadiazol-2-yl}imino]-5-(3,4-dimethoxybenzylidene)-1,3-thiazolidin-4-one

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