![methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate structure](/static/products/6184/618422-47-2.webp)
methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate
TL;DR: methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate (CAS 618422-47-2) is a chemical compound with molecular formula C26H20N2O5S2 and molecular weight 504.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
Also Known As: methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate, methyl 4-(1-(6-ethylbenzo[d]thiazol-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl)benzoate, methyl 4-[1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate, methyl 4-[1-(6-ethylbenzothiazol-2-yl)-4-hydroxy-5-oxo-3-(2-thienylcarbonyl)-3 -pyrrolin-2-yl]benzoate
| Molecular Formula | C26H20N2O5S2 |
|---|---|
| Molecular Weight | 504.08 g/mol |
| LogP | 5.4897 |
| Topological Polar Surface Area | 96.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 504.08136 |
| Heavy Atoms | 35 |
| Complexity | 1485.977 |
Chemical Identifiers
| CAS Number | 618422-47-2 |
|---|---|
| SMILES | CCC1=CC2=C(C=C1)N=C(S2)N3C(C(=C(C3=O)O)C(=O)C4=CC=CS4)C5=CC=C(C=C5)C(=O)OC |
Product Overview
methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate (CAS 618422-47-2), with molecular formula C26H20N2O5S2 and molecular weight 504.08 g/mol. IUPAC: methyl 4-[1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate.
Chemical Property Profile of methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate
Property Insights of methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate
The XLogP value of 5.4897 indicates that methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.8 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate. Following Lipinski's Rule of Five, methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate?
The CAS number of methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate is 618422-47-2.
What is the molecular formula of methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate?
The molecular formula of methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate is C26H20N2O5S2.
What is the molecular weight of methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate?
The molecular weight of methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate is 504.08 g/mol.
Where can I buy methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate?
You can request a quote for methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}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-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-{(3E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(thiophen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.