AB00685728-01
TL;DR: AB00685728-01 (CAS 315694-29-2) is a chemical compound with molecular formula C18H16N4O3S2 and molecular weight 400.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2,4-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
Also Known As: AB00685728-01, AF-399/15539336, Methyl 2,4-dimethyl-5-[2-(1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)acetyl]-1H-pyrrole-3-carboxylate, methyl 2,4-dimethyl-5-[([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate, methyl 2,4-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
| Molecular Formula | C18H16N4O3S2 |
|---|---|
| Molecular Weight | 400.07 g/mol |
| LogP | 3.65054 |
| Topological Polar Surface Area | 89.35 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 400.06638 |
| Heavy Atoms | 27 |
| Complexity | 1188.34 |
Chemical Identifiers
| CAS Number | 315694-29-2 |
|---|---|
| SMILES | CC1=C(NC(=C1C(=O)OC)C)C(=O)CSC2=NN=C3N2C4=CC=CC=C4S3 |
Product Overview
AB00685728-01 (CAS 315694-29-2), with molecular formula C18H16N4O3S2 and molecular weight 400.07 g/mol. IUPAC: methyl 2,4-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate.
Chemical Property Profile of AB00685728-01
Property Insights of AB00685728-01
The XLogP value of 3.65054 indicates that AB00685728-01 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.35 Ų falls within the moderate polarity range, balancing permeability and solubility for AB00685728-01. Following Lipinski's Rule of Five, AB00685728-01 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 AB00685728-01?
The CAS number of AB00685728-01 is 315694-29-2.
What is the molecular formula of AB00685728-01?
The molecular formula of AB00685728-01 is C18H16N4O3S2.
What is the molecular weight of AB00685728-01?
The molecular weight of AB00685728-01 is 400.07 g/mol.
Where can I buy AB00685728-01?
You can request a quote for AB00685728-01 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AB00685728-01?
Yes, KEHONG BIO provides custom synthesis services for AB00685728-01 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.