C22H22ClN5OS
TL;DR: C22H22ClN5OS (CAS 844858-95-3) is a chemical compound with molecular formula C22H22ClN5OS and molecular weight 439.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6E)-2-butyl-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Also Known As: (6E)-2-butyl-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one, (E)-2-butyl-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one
| Molecular Formula | C22H22ClN5OS |
|---|---|
| Molecular Weight | 439.12 g/mol |
| LogP | 5.55691 |
| Topological Polar Surface Area | 73.81 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 439.12335 |
| Heavy Atoms | 30 |
| Complexity | 1127.1418 |
Chemical Identifiers
| CAS Number | 844858-95-3 |
|---|---|
| SMILES | CCCCC1=NN2C(=N)/C(=C\C3=C(N(C(=C3)C)C4=CC=C(C=C4)Cl)C)/C(=O)N=C2S1 |
Product Overview
C22H22ClN5OS (CAS 844858-95-3), with molecular formula C22H22ClN5OS and molecular weight 439.12 g/mol. IUPAC: (6E)-2-butyl-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
Chemical Property Profile of C22H22ClN5OS
Property Insights of C22H22ClN5OS
The XLogP value of 5.55691 indicates that C22H22ClN5OS is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.81 Ų falls within the moderate polarity range, balancing permeability and solubility for C22H22ClN5OS. Following Lipinski's Rule of Five, C22H22ClN5OS has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C22H22ClN5OS?
The CAS number of C22H22ClN5OS is 844858-95-3.
What is the molecular formula of C22H22ClN5OS?
The molecular formula of C22H22ClN5OS is C22H22ClN5OS.
What is the molecular weight of C22H22ClN5OS?
The molecular weight of C22H22ClN5OS is 439.12 g/mol.
Where can I buy C22H22ClN5OS?
You can request a quote for C22H22ClN5OS directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C22H22ClN5OS?
Yes, KEHONG BIO provides custom synthesis services for C22H22ClN5OS and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.