C21H18N4O4S
TL;DR: C21H18N4O4S (CAS 446259-87-6) is a chemical compound with molecular formula C21H18N4O4S and molecular weight 422.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-amino-6-[(E)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Also Known As: (Z)-6-(4-hydroxy-3-methoxybenzylidene)-5-imino-2-((o-tolyloxy)methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one
| Molecular Formula | C21H18N4O4S |
|---|---|
| Molecular Weight | 422.10 g/mol |
| LogP | 2.67322 |
| Topological Polar Surface Area | 108.81 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 422.1049 |
| Heavy Atoms | 30 |
| Complexity | 1300.069 |
Chemical Identifiers
| CAS Number | 446259-87-6 |
|---|---|
| SMILES | CC1=CC=CC=C1OCC2=NN3C(=C(C(=O)N=C3S2)/C=C/4\C=CC(=O)C(=C4)OC)N |
Product Overview
C21H18N4O4S (CAS 446259-87-6), with molecular formula C21H18N4O4S and molecular weight 422.10 g/mol. IUPAC: 5-amino-6-[(E)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
Chemical Property Profile of C21H18N4O4S
Property Insights of C21H18N4O4S
The XLogP value of 2.67322 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C21H18N4O4S. The TPSA of 108.81 Ų falls within the moderate polarity range, balancing permeability and solubility for C21H18N4O4S. Following Lipinski's Rule of Five, C21H18N4O4S has 1 hydrogen bond donor(s) and 8 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 C21H18N4O4S?
The CAS number of C21H18N4O4S is 446259-87-6.
What is the molecular formula of C21H18N4O4S?
The molecular formula of C21H18N4O4S is C21H18N4O4S.
What is the molecular weight of C21H18N4O4S?
The molecular weight of C21H18N4O4S is 422.10 g/mol.
Where can I buy C21H18N4O4S?
You can request a quote for C21H18N4O4S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H18N4O4S?
Yes, KEHONG BIO provides custom synthesis services for C21H18N4O4S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.