![methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate structure](/static/products/3025/302552-83-6.webp)
methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate
TL;DR: methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate (CAS 302552-83-6) is a chemical compound with molecular formula C18H14N4O3S2 and molecular weight 398.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate
Also Known As: methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate, F0745-0632, methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate, ME 4-((((1,2,4)TRIAZOLO(3,4-B)(1,3)BENZOTHIAZOL-3-YLTHIO)ACETYL)AMINO)BENZOATE, methyl 4-(2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)acetylamino)be nzoate
| Molecular Formula | C18H14N4O3S2 |
|---|---|
| Molecular Weight | 398.05 g/mol |
| LogP | 3.4614 |
| Topological Polar Surface Area | 85.59 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 398.05072 |
| Heavy Atoms | 27 |
| Complexity | 1134.6445 |
Chemical Identifiers
| CAS Number | 302552-83-6 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C4=CC=CC=C4S3 |
Product Overview
methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate (CAS 302552-83-6), with molecular formula C18H14N4O3S2 and molecular weight 398.05 g/mol. IUPAC: methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate.
Chemical Property Profile of methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate
Property Insights of methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate
The XLogP value of 3.4614 indicates that methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.59 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate. Following Lipinski's Rule of Five, methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate has 1 hydrogen bond donor(s) and 7 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 methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate?
The CAS number of methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate is 302552-83-6.
What is the molecular formula of methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate?
The molecular formula of methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate is C18H14N4O3S2.
What is the molecular weight of methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate?
The molecular weight of methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate is 398.05 g/mol.
Where can I buy methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate?
You can request a quote for methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.