![(2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid structure](/static/products/4284/428459-74-9.webp)
(2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid
TL;DR: (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid (CAS 428459-74-9) is a chemical compound with molecular formula C21H17ClN2O5S and molecular weight 444.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-chloro-4-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
Also Known As: (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid, (E)-2-(2-chloro-4-((1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)phenoxy)acetic acid, 2-[2-chloro-4-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
| Molecular Formula | C21H17ClN2O5S |
|---|---|
| Molecular Weight | 444.05 g/mol |
| LogP | 3.25154 |
| Topological Polar Surface Area | 95.94 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 444.05466 |
| Heavy Atoms | 30 |
| Complexity | 1092.3207 |
Chemical Identifiers
| CAS Number | 428459-74-9 |
|---|---|
| SMILES | CC1=CC(=CC(=C1)N2C(=O)/C(=C/C3=CC(=C(C=C3)OCC(=O)O)Cl)/C(=O)NC2=S)C |
Product Overview
(2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid (CAS 428459-74-9), with molecular formula C21H17ClN2O5S and molecular weight 444.05 g/mol. IUPAC: 2-[2-chloro-4-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
Chemical Property Profile of (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid
Property Insights of (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid
The XLogP value of 3.25154 indicates that (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.94 Ų falls within the moderate polarity range, balancing permeability and solubility for (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid. Following Lipinski's Rule of Five, (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic 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 (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid?
The CAS number of (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid is 428459-74-9.
What is the molecular formula of (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid?
The molecular formula of (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid is C21H17ClN2O5S.
What is the molecular weight of (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid?
The molecular weight of (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid is 444.05 g/mol.
Where can I buy (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid?
You can request a quote for (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for (2-chloro-4-{(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.