ChemDiv2_005578
TL;DR: ChemDiv2_005578 (CAS 501352-36-9) is a chemical compound with molecular formula C20H22N6O2S2 and molecular weight 442.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
Also Known As: ChemDiv2_005578, IDI1_004293, UPCMLD0ENAT5835099:001, 7-(2-(benzo[d]thiazol-2-ylthio)ethyl)-1,3-dimethyl-8-(pyrrolidin-1-yl)-1H-purine-2,6(3H,7H)-dione, AB00668528-01
| Molecular Formula | C20H22N6O2S2 |
|---|---|
| Molecular Weight | 442.12 g/mol |
| LogP | 2.4359 |
| Topological Polar Surface Area | 77.95 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 442.12457 |
| Heavy Atoms | 30 |
| Complexity | 1326.6282 |
Chemical Identifiers
| CAS Number | 501352-36-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCC3)CCSC4=NC5=CC=CC=C5S4 |
Product Overview
ChemDiv2_005578 (CAS 501352-36-9), with molecular formula C20H22N6O2S2 and molecular weight 442.12 g/mol. IUPAC: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.
Chemical Property Profile of ChemDiv2_005578
Property Insights of ChemDiv2_005578
The XLogP value of 2.4359 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_005578. The TPSA of 77.95 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_005578. Following Lipinski's Rule of Five, ChemDiv2_005578 has 0 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 ChemDiv2_005578?
The CAS number of ChemDiv2_005578 is 501352-36-9.
What is the molecular formula of ChemDiv2_005578?
The molecular formula of ChemDiv2_005578 is C20H22N6O2S2.
What is the molecular weight of ChemDiv2_005578?
The molecular weight of ChemDiv2_005578 is 442.12 g/mol.
Where can I buy ChemDiv2_005578?
You can request a quote for ChemDiv2_005578 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_005578?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_005578 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.