Thieno(2,3-d)isothiazole, 3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-5-phenyl-, 1,1-dioxide

Base Information

Chemical Name:Thieno(2,3-d)isothiazole, 3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-5-phenyl-, 1,1-dioxide
CAS No.:113387-74-9
Molecular Formula:C₁₆H₁₂ClN₃O₂S₂
Molecular Weight:377.875
Hs Code.:
DSSTox Substance ID:DTXSID60150393
Wikidata:Q83016481

Synonyms:BRN 5999825;Thieno(2,3-d)isothiazole, 3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-5-phenyl-, 1,1-dioxide;3-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)-5-phenylthieno(2,3-d)isothiazole 1,1-dioxide;113387-74-9;C16H12ClN3O2S2;DTXSID60150393;C16-H12-Cl-N3-O2-S2;LS-152384

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Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of Thieno(2,3-d)isothiazole, 3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-5-phenyl-, 1,1-dioxide

Chemical Property:

Vapor Pressure:1.31E-16mmHg at 25°C
Boiling Point:646.7°C at 760 mmHg
Flash Point:344.9°C
PSA：100.94000
Density:1.58g/cm³
LogP:4.39540
XLogP3:4.2
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:377.0059467
Heavy Atom Count:24
Complexity:630

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C(C(=NN1C2=NS(=O)(=O)C3=C2SC(=C3)C4=CC=CC=C4)C)Cl

Technology Process of Thieno(2,3-d)isothiazole, 3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-5-phenyl-, 1,1-dioxide

There total 4 articles about Thieno(2,3-d)isothiazole, 3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-5-phenyl-, 1,1-dioxide 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: 34.0%

: 15953-73-8
4-Chloro-3,5-dimethylpyrazole

: 113387-57-8
5-phenyl-2,3-dihydro-3-oxo-thieno<2,3-d>isothiazole-1,1-dioxide

: 113387-74-9
3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-5-phenyl-thieno[2,3-d]isothiazole 1,1-dioxide

Guidance literature:: With phosphorus pentachloride;
DOI:10.1016/0223-5234(88)90204-8

Reference yield:

: 100063-22-7
methyl 3-amino-5-phenylthiophene-2-carboxylate

: 113387-74-9
3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-5-phenyl-thieno[2,3-d]isothiazole 1,1-dioxide

Guidance literature:: Multi-step reaction with 4 steps

1: 1.) 35percent HCl, NaNO₂; 2.) cupric chloride, SO₂ / 1.) water, 0 deg C, 1 h; 2.) water, acetic acid

2: 81 percent / NH₃ (gas) / CH₂Cl₂ / 2 h / 0 °C

3: 90 percent / 2M NaOMe / methanol / 24 h / Heating

4: 34 percent / PCl₅

With hydrogenchloride; phosphorus pentachloride; sulfur dioxide; ammonia; sodium methylate; copper dichloride; sodium nitrite; In methanol; dichloromethane;
DOI:10.1016/0223-5234(88)90204-8

Reference yield:

: 113387-58-9
5-phenyl-3-chlorosulfonyl-2-methoxycarbonyl thiophene

: 113387-74-9
3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-5-phenyl-thieno[2,3-d]isothiazole 1,1-dioxide

Guidance literature:: Multi-step reaction with 3 steps

1: 81 percent / NH₃ (gas) / CH₂Cl₂ / 2 h / 0 °C

2: 90 percent / 2M NaOMe / methanol / 24 h / Heating

3: 34 percent / PCl₅

With phosphorus pentachloride; ammonia; sodium methylate; In methanol; dichloromethane;
DOI:10.1016/0223-5234(88)90204-8