3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide
TL;DR: 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide (CAS 536722-81-3) is a chemical compound with molecular formula C16H15ClFN3O4S2 and molecular weight 431.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
Also Known As: 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide, 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-(1,1-dioxo-1lambda6-thiolan-3-yl)thiourea, 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide, 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide, 3-(2-chloro-6-fluorophenyl)-N-{[(1,1-dioxidotetrahydro-3-thienyl)amino]carbonothioyl}-5-methyl-4-isoxazolecarboxamide
| Molecular Formula | C16H15ClFN3O4S2 |
|---|---|
| Molecular Weight | 431.02 g/mol |
| LogP | 2.23392 |
| Topological Polar Surface Area | 101.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 431.01764 |
| Heavy Atoms | 27 |
| Complexity | 1002.4179 |
Chemical Identifiers
| CAS Number | 536722-81-3 |
|---|---|
| SMILES | CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC(=S)NC3CCS(=O)(=O)C3 |
Product Overview
3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide (CAS 536722-81-3), with molecular formula C16H15ClFN3O4S2 and molecular weight 431.02 g/mol. IUPAC: 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.
Chemical Property Profile of 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide
Property Insights of 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide
The XLogP value of 2.23392 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide. The TPSA of 101.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide. Following Lipinski's Rule of Five, 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide?
The CAS number of 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide is 536722-81-3.
What is the molecular formula of 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide?
The molecular formula of 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide is C16H15ClFN3O4S2.
What is the molecular weight of 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide?
The molecular weight of 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide is 431.02 g/mol.
Where can I buy 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide?
You can request a quote for 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.