![methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate structure](/static/products/620/620574-55-2.png)
methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate
TL;DR: methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate (CAS 620574-55-2) is a chemical compound with molecular formula C31H25N3O7S2 and molecular weight 615.11 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-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate
Also Known As: methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate, methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate, methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-4,5-dioxopyrrolidin-2-yl]benzoate
| Molecular Formula | C31H25N3O7S2 |
|---|---|
| Molecular Weight | 615.11 g/mol |
| LogP | 5.32292 |
| Topological Polar Surface Area | 128.15 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Exact Mass | 615.1134 |
| Heavy Atoms | 43 |
| Complexity | 1749.9486 |
Chemical Identifiers
| CAS Number | 620574-55-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)CSC2=NN=C(S2)N3C(/C(=C(/C4=CC5=C(C=C4)OCCO5)\O)/C(=O)C3=O)C6=CC=C(C=C6)C(=O)OC |
Product Overview
methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate (CAS 620574-55-2), with molecular formula C31H25N3O7S2 and molecular weight 615.11 g/mol. IUPAC: methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate.
Chemical Property Profile of methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate
Property Insights of methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate
The XLogP value of 5.32292 indicates that methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-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-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate. Following Lipinski's Rule of Five, methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate has 1 hydrogen bond donor(s) and 11 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-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate?
The CAS number of methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate is 620574-55-2.
What is the molecular formula of methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate?
The molecular formula of methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate is C31H25N3O7S2.
What is the molecular weight of methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate?
The molecular weight of methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate is 615.11 g/mol.
Where can I buy methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate?
You can request a quote for methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-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-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-(3-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.