4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid
TL;DR: 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid (CAS 358785-96-3) is a chemical compound with molecular formula C22H13ClN2O5S and molecular weight 452.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-chloro-3-[5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
Also Known As: 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid, 4-chloro-3-[5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
| Molecular Formula | C22H13ClN2O5S |
|---|---|
| Molecular Weight | 452.02 g/mol |
| LogP | 4.1295 |
| Topological Polar Surface Area | 99.85 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 452.02338 |
| Heavy Atoms | 31 |
| Complexity | 1265.9155 |
Chemical Identifiers
| CAS Number | 358785-96-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=C(C=CC(=C4)C(=O)O)Cl)C(=O)NC2=S |
Product Overview
4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid (CAS 358785-96-3), with molecular formula C22H13ClN2O5S and molecular weight 452.02 g/mol. IUPAC: 4-chloro-3-[5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.
Chemical Property Profile of 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid
Property Insights of 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid
The XLogP value of 4.1295 indicates that 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.85 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid. Following Lipinski's Rule of Five, 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid has 2 hydrogen bond donor(s) and 5 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 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid?
The CAS number of 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid is 358785-96-3.
What is the molecular formula of 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid?
The molecular formula of 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid is C22H13ClN2O5S.
What is the molecular weight of 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid?
The molecular weight of 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid is 452.02 g/mol.
Where can I buy 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid?
You can request a quote for 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-chloro-3-(5-((4,6-dioxo-1-phenyl-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.