![ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate structure](/static/products/5794/579441-13-7.webp)
ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate
TL;DR: ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate (CAS 579441-13-7) is a chemical compound with molecular formula C20H22N6O3S2 and molecular weight 458.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate, 4-{2-[4-allyl-5-(2-amino-4-methyl-thiazol-5-yl)-4h-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester, ethyl 4-(2-((4-allyl-5-(2-amino-4-methylthiazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, ethyl 4-[({[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C20H22N6O3S2 |
|---|---|
| Molecular Weight | 458.12 g/mol |
| LogP | 3.38572 |
| Topological Polar Surface Area | 125.02 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 458.11948 |
| Heavy Atoms | 31 |
| Complexity | 1091.0328 |
Chemical Identifiers
| CAS Number | 579441-13-7 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=C(N=C(S3)N)C |
Product Overview
ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate (CAS 579441-13-7), with molecular formula C20H22N6O3S2 and molecular weight 458.12 g/mol. IUPAC: ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate
Property Insights of ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate
The XLogP value of 3.38572 indicates that ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 125.02 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate. Following Lipinski's Rule of Five, ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate has 2 hydrogen bond donor(s) and 9 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 ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate?
The CAS number of ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate is 579441-13-7.
What is the molecular formula of ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate?
The molecular formula of ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate is C20H22N6O3S2.
What is the molecular weight of ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate?
The molecular weight of ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate is 458.12 g/mol.
Where can I buy ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate?
You can request a quote for ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.