![4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid structure](/static/products/3048/304863-59-0.webp)
4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid
TL;DR: 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid (CAS 304863-59-0) is a chemical compound with molecular formula C17H12N4O3S2 and molecular weight 384.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoic acid
Also Known As: 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid, AF-399/13278143, 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoic acid, 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)benzoic acid, 4-[[2-(1,2,4-Triazolo[3,4-b]benzothiazol-3-ylthio)acetyl]amino]benzoic acid
| Molecular Formula | C17H12N4O3S2 |
|---|---|
| Molecular Weight | 384.04 g/mol |
| LogP | 3.373 |
| Topological Polar Surface Area | 96.59 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 384.0351 |
| Heavy Atoms | 26 |
| Complexity | 1118.1608 |
Chemical Identifiers
| CAS Number | 304863-59-0 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N3C(=NN=C3SCC(=O)NC4=CC=C(C=C4)C(=O)O)S2 |
Product Overview
4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid (CAS 304863-59-0), with molecular formula C17H12N4O3S2 and molecular weight 384.04 g/mol. IUPAC: 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoic acid.
Chemical Property Profile of 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid
Property Insights of 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid
The XLogP value of 3.373 indicates that 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.59 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid. Following Lipinski's Rule of Five, 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid has 2 hydrogen bond donor(s) and 6 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 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid?
The CAS number of 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid is 304863-59-0.
What is the molecular formula of 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid?
The molecular formula of 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid is C17H12N4O3S2.
What is the molecular weight of 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid?
The molecular weight of 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid is 384.04 g/mol.
Where can I buy 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid?
You can request a quote for 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.