![methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate structure](/static/products/5871/5871-02-3.webp)
methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate
TL;DR: methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate (CAS 5871-02-3) is a chemical compound with molecular formula C20H12ClNO4S and molecular weight 397.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(E)-[2-(3-chloro-1-benzothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
Also Known As: methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate, methyl 4-[(E)-[2-(3-chloro-1-benzothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate, methyl 4-{(E)-[2-(3-chloro-1-benzothiophen-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate, methyl 4-{[2-(3-chlorobenzo[b]thiophen-2-yl)-5-oxo-1,3-oxazolin-4-ylidene]meth yl}benzoate
| Molecular Formula | C20H12ClNO4S |
|---|---|
| Molecular Weight | 397.02 g/mol |
| LogP | 4.6858 |
| Topological Polar Surface Area | 64.96 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 397.01755 |
| Heavy Atoms | 27 |
| Complexity | 1128.5941 |
Chemical Identifiers
| CAS Number | 5871-02-3 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)/C=C/2\C(=O)OC(=N2)C3=C(C4=CC=CC=C4S3)Cl |
Product Overview
methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate (CAS 5871-02-3), with molecular formula C20H12ClNO4S and molecular weight 397.02 g/mol. IUPAC: methyl 4-[(E)-[2-(3-chloro-1-benzothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.
Chemical Property Profile of methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate
Property Insights of methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate
The XLogP value of 4.6858 indicates that methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 64.96 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate. Following Lipinski's Rule of Five, methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate has 0 hydrogen bond donor(s) and 6 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 methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate?
The CAS number of methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate is 5871-02-3.
What is the molecular formula of methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate?
The molecular formula of methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate is C20H12ClNO4S.
What is the molecular weight of methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate?
The molecular weight of methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate is 397.02 g/mol.
Where can I buy methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate?
You can request a quote for methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-{[2-(3-chloro-1-benzothien-2-yl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.