![methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate structure](/static/products/578/578752-71-3.png)
methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
TL;DR: methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (CAS 578752-71-3) is a chemical compound with molecular formula C24H19N3O7S and molecular weight 493.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
Also Known As: methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate, methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate
| Molecular Formula | C24H19N3O7S |
|---|---|
| Molecular Weight | 493.09 g/mol |
| LogP | 3.03062 |
| Topological Polar Surface Area | 128.15 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Exact Mass | 493.09436 |
| Heavy Atoms | 35 |
| Complexity | 1380.0095 |
Chemical Identifiers
| CAS Number | 578752-71-3 |
|---|---|
| SMILES | CC1=NN=C(S1)N2C(/C(=C(/C3=CC4=C(C=C3)OCCO4)\O)/C(=O)C2=O)C5=CC=C(C=C5)C(=O)OC |
Product Overview
methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (CAS 578752-71-3), with molecular formula C24H19N3O7S and molecular weight 493.09 g/mol. IUPAC: methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.
Chemical Property Profile of methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
Property Insights of methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
The XLogP value of 3.03062 indicates that methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 128.15 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate. Following Lipinski's Rule of Five, methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate has 1 hydrogen bond donor(s) and 10 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-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The CAS number of methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is 578752-71-3.
What is the molecular formula of methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The molecular formula of methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is C24H19N3O7S.
What is the molecular weight of methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The molecular weight of methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is 493.09 g/mol.
Where can I buy methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?
You can request a quote for methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-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)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.