![1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate structure](/static/products/5013/501349-20-8.webp)
1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate
TL;DR: 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate (CAS 501349-20-8) is a chemical compound with molecular formula C22H20N4O5S2 and molecular weight 484.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
Also Known As: 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate, diethyl 5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate, ethyl 3-(ethoxycarbonyl)-5-(2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylt hio)acetylamino)benzoate
| Molecular Formula | C22H20N4O5S2 |
|---|---|
| Molecular Weight | 484.09 g/mol |
| LogP | 4.0282 |
| Topological Polar Surface Area | 111.89 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 484.08752 |
| Heavy Atoms | 33 |
| Complexity | 1311.0696 |
Chemical Identifiers
| CAS Number | 501349-20-8 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC(=C1)NC(=O)CSC2=NN=C3N2C4=CC=CC=C4S3)C(=O)OCC |
Product Overview
1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate (CAS 501349-20-8), with molecular formula C22H20N4O5S2 and molecular weight 484.09 g/mol. IUPAC: diethyl 5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate.
Chemical Property Profile of 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate
Property Insights of 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate
The XLogP value of 4.0282 indicates that 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 111.89 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate. Following Lipinski's Rule of Five, 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate has 1 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 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate?
The CAS number of 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate is 501349-20-8.
What is the molecular formula of 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate?
The molecular formula of 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate is C22H20N4O5S2.
What is the molecular weight of 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate?
The molecular weight of 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate is 484.09 g/mol.
Where can I buy 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate?
You can request a quote for 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-diethyl 5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzene-1,3-dicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.