3-phenyl-4H-1,4-benzothiazine-2-carbonitrile

Base Information

• Chemical Name: 3-phenyl-4H-1,4-benzothiazine-2-carbonitrile
• CAS No.: 70801-58-0
• Molecular Formula: C15H10N2S
• Molecular Weight: 250.324
• DSSTox Substance ID: DTXSID00500838
• Wikidata: Q82352800
• Mol file: 70801-58-0.mol

Synonyms:3-phenyl-4H-1,4-benzothiazine-2-carbonitrile;70801-58-0;SCHEMBL7838254;DTXSID00500838;NDFSANYZYUURPZ-UHFFFAOYSA-N;3-phenyl-4H-[1,4]benzothiazine-2-carbonitrile

Chemical Property of 3-phenyl-4H-1,4-benzothiazine-2-carbonitrile

Chemical Property:

• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 250.05646950
• Heavy Atom Count: 18
• Complexity: 387

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=C(SC3=CC=CC=C3N2)C#N

Technology Process of 3-phenyl-4H-1,4-benzothiazine-2-carbonitrile

There total 11 articles about 3-phenyl-4H-1,4-benzothiazine-2-carbonitrile 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: 91.0%

1,3-Benzothiazole (95-16-9) + Benzoylacetonitrile (614-16-4) → 2-Cyano-3-phenyl-4H-benzo<1,4>thiazine (70801-58-0)

Guidance literature:

With dipotassium peroxodisulfate; iodine; In methanol; at 80 ℃; for 16h; Solvent; Reagent/catalyst; Temperature;

DOI:10.1016/j.mcat.2021.112051

Reference yield: 72.0%

3-Phenyl-2-propynonitrile (935-02-4) + 2-Aminophenyl disulfide (1141-88-4) → 2-Cyano-3-phenyl-4H-benzo<1,4>thiazine (70801-58-0) + 3-(2-Aminophenylthio)-3-phenylprop-2-enenitrile (76112-16-8,76112-17-9)

Guidance literature:

In N,N-dimethyl-formamide; for 6h; Heating;

Reference yield: 70.0%

3-(2-Aminophenylthio)-3-phenylprop-2-enenitrile (76112-16-8,76112-17-9) → 2-Cyano-3-phenyl-4H-benzo<1,4>thiazine (70801-58-0) + 2-Phenylbenzothiazole (883-93-2)

Guidance literature:

In dimethyl sulfoxide; for 10h; Heating;

DOI:10.1002/jhet.5570170435

upstream raw materials:

3-Phenyl-2-propynonitrile

2-Aminophenyl disulfide

3-(2-Aminophenylthio)-3-phenylprop-2-enenitrile

2-cyanomethyl-2-phenyl-2,3-dihydro-1,3-benzothiazole

Downstream raw materials:

β-(phenylamino)-cinnamic acid nitrile