(E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid
TL;DR: (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid (CAS 673442-58-5) is a chemical compound with molecular formula C19H14FN3O4S and molecular weight 399.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoic acid
Also Known As: (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid, 4-({(E)-[1-(4-fluorobenzyl)-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene]methyl}amino)benzoic acid, 4-[[(E)-[1-[(4-fluorophenyl)methyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoic acid, 4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]benzoic acid
| Molecular Formula | C19H14FN3O4S |
|---|---|
| Molecular Weight | 399.07 g/mol |
| LogP | 3.24769 |
| Topological Polar Surface Area | 107.68 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 399.0689 |
| Heavy Atoms | 28 |
| Complexity | 1165.7686 |
Chemical Identifiers
| CAS Number | 673442-58-5 |
|---|---|
| SMILES | C1=CC(=CC=C1CN2C(=C(C(=O)NC2=S)C=NC3=CC=C(C=C3)C(=O)O)O)F |
Product Overview
(E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid (CAS 673442-58-5), with molecular formula C19H14FN3O4S and molecular weight 399.07 g/mol. IUPAC: 4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoic acid.
Chemical Property Profile of (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid
Property Insights of (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid
The XLogP value of 3.24769 indicates that (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.68 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid. Following Lipinski's Rule of Five, (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid has 3 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)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid?
The CAS number of (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid is 673442-58-5.
What is the molecular formula of (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid?
The molecular formula of (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid is C19H14FN3O4S.
What is the molecular weight of (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid?
The molecular weight of (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid is 399.07 g/mol.
Where can I buy (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid?
You can request a quote for (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)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)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-(((1-(4-fluorobenzyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.