(Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid
TL;DR: (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid (CAS 444693-63-4) is a chemical compound with molecular formula C23H17N3O5S and molecular weight 447.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
Also Known As: (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid, 4-(2-{(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene]methyl}-1H-pyrrol-1-yl)benzoic acid, 4-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
| Molecular Formula | C23H17N3O5S |
|---|---|
| Molecular Weight | 447.09 g/mol |
| LogP | 3.0154 |
| Topological Polar Surface Area | 100.87 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 447.0889 |
| Heavy Atoms | 32 |
| Complexity | 1259.5438 |
Chemical Identifiers
| CAS Number | 444693-63-4 |
|---|---|
| SMILES | COC1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=CN3C4=CC=C(C=C4)C(=O)O)/C(=O)NC2=S |
Product Overview
(Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid (CAS 444693-63-4), with molecular formula C23H17N3O5S and molecular weight 447.09 g/mol. IUPAC: 4-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
Chemical Property Profile of (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid
Property Insights of (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid
The XLogP value of 3.0154 indicates that (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 100.87 Ų falls within the moderate polarity range, balancing permeability and solubility for (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid. Following Lipinski's Rule of Five, (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-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 (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid?
The CAS number of (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid is 444693-63-4.
What is the molecular formula of (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid?
The molecular formula of (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid is C23H17N3O5S.
What is the molecular weight of (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid?
The molecular weight of (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid is 447.09 g/mol.
Where can I buy (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid?
You can request a quote for (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-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 (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (Z)-4-(2-((1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.