5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one
TL;DR: 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one (CAS 893697-10-4) is a chemical compound with molecular formula C34H30FN3O6S2 and molecular weight 659.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
Also Known As: 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one, (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione, (4E)-5-[3-ethoxy-4-(prop-2-en-1-yloxy)phenyl]-1-{5-[(2-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-4-[hydroxy(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
| Molecular Formula | C34H30FN3O6S2 |
|---|---|
| Molecular Weight | 659.16 g/mol |
| LogP | 6.8827 |
| Topological Polar Surface Area | 111.08 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Exact Mass | 659.156 |
| Heavy Atoms | 46 |
| Complexity | 1858.0378 |
Chemical Identifiers
| CAS Number | 893697-10-4 |
|---|---|
| SMILES | CCOC1=C(C=CC(=C1)C2/C(=C(/C3=CC4=C(C=C3)OC(C4)C)\O)/C(=O)C(=O)N2C5=NN=C(S5)SCC6=CC=CC=C6F)OCC=C |
Product Overview
5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one (CAS 893697-10-4), with molecular formula C34H30FN3O6S2 and molecular weight 659.16 g/mol. IUPAC: (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.
Chemical Property Profile of 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one
Property Insights of 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one
The XLogP value of 6.8827 indicates that 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 111.08 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one. Following Lipinski's Rule of Five, 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one?
The CAS number of 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one is 893697-10-4.
What is the molecular formula of 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one?
The molecular formula of 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one is C34H30FN3O6S2.
What is the molecular weight of 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one?
The molecular weight of 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one is 659.16 g/mol.
Where can I buy 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one?
You can request a quote for 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-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 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for 5-(4-(allyloxy)-3-ethoxyphenyl)-1-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1H-pyrrol-2(5H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.