![4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid structure](/static/products/677/677771-97-0.png)
4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid
TL;DR: 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid (CAS 677771-97-0) is a chemical compound with molecular formula C17H11ClN2O5S and molecular weight 390.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-chloro-3-[5-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
Also Known As: 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid, (E)-4-chloro-3-(5-((1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid, 4-chloro-3-[5-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid, 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene)methyl]furan-2-yl}benzoic acid
| Molecular Formula | C17H11ClN2O5S |
|---|---|
| Molecular Weight | 390.01 g/mol |
| LogP | 2.5547 |
| Topological Polar Surface Area | 99.85 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 390.00772 |
| Heavy Atoms | 26 |
| Complexity | 994.7895 |
Chemical Identifiers
| CAS Number | 677771-97-0 |
|---|---|
| SMILES | CN1C(=O)/C(=C/C2=CC=C(O2)C3=C(C=CC(=C3)C(=O)O)Cl)/C(=O)NC1=S |
Product Overview
4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid (CAS 677771-97-0), with molecular formula C17H11ClN2O5S and molecular weight 390.01 g/mol. IUPAC: 4-chloro-3-[5-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.
Chemical Property Profile of 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid
Property Insights of 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid
The XLogP value of 2.5547 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid. The TPSA of 99.85 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid. Following Lipinski's Rule of Five, 4-chloro-3-{5-[(E)-(1-methyl-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 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid?
The CAS number of 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid is 677771-97-0.
What is the molecular formula of 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid?
The molecular formula of 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid is C17H11ClN2O5S.
What is the molecular weight of 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid?
The molecular weight of 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid is 390.01 g/mol.
Where can I buy 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid?
You can request a quote for 4-chloro-3-{5-[(E)-(1-methyl-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 4-chloro-3-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-chloro-3-{5-[(E)-(1-methyl-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.