ChemDiv2_006996
TL;DR: ChemDiv2_006996 (CAS 847402-41-9) is a chemical compound with molecular formula C20H20N4OS2 and molecular weight 396.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[5-ethylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
Also Known As: ChemDiv2_006996, IDI1_005711, F0665-0238, 3-((5-(ethylthio)-4-phenethyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one, 3-{[5-(ethylsulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1,3-benzothiazol-2-one
| Molecular Formula | C20H20N4OS2 |
|---|---|
| Molecular Weight | 396.11 g/mol |
| LogP | 4.0575 |
| Topological Polar Surface Area | 52.71 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 396.10785 |
| Heavy Atoms | 27 |
| Complexity | 1098.0779 |
Chemical Identifiers
| CAS Number | 847402-41-9 |
|---|---|
| SMILES | CCSC1=NN=C(N1CCC2=CC=CC=C2)CN3C4=CC=CC=C4SC3=O |
Product Overview
ChemDiv2_006996 (CAS 847402-41-9), with molecular formula C20H20N4OS2 and molecular weight 396.11 g/mol. IUPAC: 3-[[5-ethylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
Chemical Property Profile of ChemDiv2_006996
Property Insights of ChemDiv2_006996
The XLogP value of 4.0575 indicates that ChemDiv2_006996 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.71 Ų, ChemDiv2_006996 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv2_006996 has 0 hydrogen bond donor(s) and 5 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 ChemDiv2_006996?
The CAS number of ChemDiv2_006996 is 847402-41-9.
What is the molecular formula of ChemDiv2_006996?
The molecular formula of ChemDiv2_006996 is C20H20N4OS2.
What is the molecular weight of ChemDiv2_006996?
The molecular weight of ChemDiv2_006996 is 396.11 g/mol.
Where can I buy ChemDiv2_006996?
You can request a quote for ChemDiv2_006996 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_006996?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_006996 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.