![4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one structure](/static/products/620/620575-44-2.png)
4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one
TL;DR: 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one (CAS 620575-44-2) is a chemical compound with molecular formula C36H37N3O7S2 and molecular weight 687.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
Also Known As: 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one, (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione, (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}pyrrolidine-2,3-dione
| Molecular Formula | C36H37N3O7S2 |
|---|---|
| Molecular Weight | 687.21 g/mol |
| LogP | 7.35992 |
| Topological Polar Surface Area | 120.31 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 12 |
| Exact Mass | 687.2073 |
| Heavy Atoms | 48 |
| Complexity | 1837.4968 |
Chemical Identifiers
| CAS Number | 620575-44-2 |
|---|---|
| SMILES | CCOC1=C(C=CC(=C1)C2/C(=C(/C3=CC4=C(C=C3)OCCO4)\O)/C(=O)C(=O)N2C5=NN=C(S5)SCC6=CC=C(C=C6)C)OCCC(C)C |
Product Overview
4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one (CAS 620575-44-2), with molecular formula C36H37N3O7S2 and molecular weight 687.21 g/mol. IUPAC: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.
Chemical Property Profile of 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one
Property Insights of 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one
The XLogP value of 7.35992 indicates that 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 120.31 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one. Following Lipinski's Rule of Five, 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one 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 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one?
The CAS number of 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one is 620575-44-2.
What is the molecular formula of 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one?
The molecular formula of 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one is C36H37N3O7S2.
What is the molecular weight of 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one?
The molecular weight of 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one is 687.21 g/mol.
Where can I buy 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one?
You can request a quote for 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for 4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-1-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.