(E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid
TL;DR: (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid (CAS 577989-25-4) is a chemical compound with molecular formula C22H12ClFN2O5S and molecular weight 470.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-4-[5-[(E)-[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
Also Known As: (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid, 2-chloro-4-[5-[(E)-[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
| Molecular Formula | C22H12ClFN2O5S |
|---|---|
| Molecular Weight | 470.01 g/mol |
| LogP | 4.2686 |
| Topological Polar Surface Area | 99.85 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 470.01395 |
| Heavy Atoms | 32 |
| Complexity | 1333.3604 |
Chemical Identifiers
| CAS Number | 577989-25-4 |
|---|---|
| SMILES | C1=CC(=CC(=C1)F)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)C(=O)O)Cl)/C(=O)NC2=S |
Product Overview
(E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid (CAS 577989-25-4), with molecular formula C22H12ClFN2O5S and molecular weight 470.01 g/mol. IUPAC: 2-chloro-4-[5-[(E)-[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.
Chemical Property Profile of (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid
Property Insights of (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid
The XLogP value of 4.2686 indicates that (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-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 (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid. Following Lipinski's Rule of Five, (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-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 (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid?
The CAS number of (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid is 577989-25-4.
What is the molecular formula of (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid?
The molecular formula of (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid is C22H12ClFN2O5S.
What is the molecular weight of (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid?
The molecular weight of (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid is 470.01 g/mol.
Where can I buy (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid?
You can request a quote for (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-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 (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-2-chloro-4-(5-((1-(3-fluorophenyl)-4,6-dioxo-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.