(E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile
TL;DR: (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile (CAS 845985-32-2) is a chemical compound with molecular formula C24H26N4O4S2 and molecular weight 498.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(azepan-1-yl)-2-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile
Also Known As: (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile, 5-(azepan-1-yl)-2-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile, 5-(azepan-1-yl)-2-[(E)-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene}methyl]-1,3-oxazole-4-carbonitrile, 5-(AZEPAN-1-YL)-2-{[(5E)-3-[2-(3,4-DIMETHOXYPHENYL)ETHYL]-4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-1,3-OXAZOLE-4-CARBONITRILE
| Molecular Formula | C24H26N4O4S2 |
|---|---|
| Molecular Weight | 498.14 g/mol |
| LogP | 4.38778 |
| Topological Polar Surface Area | 91.83 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 498.13956 |
| Heavy Atoms | 34 |
| Complexity | 1146.3271 |
Chemical Identifiers
| CAS Number | 845985-32-2 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CCN2C(=O)/C(=C\C3=NC(=C(O3)N4CCCCCC4)C#N)/SC2=S)OC |
Product Overview
(E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile (CAS 845985-32-2), with molecular formula C24H26N4O4S2 and molecular weight 498.14 g/mol. IUPAC: 5-(azepan-1-yl)-2-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile.
Chemical Property Profile of (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile
Property Insights of (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile
The XLogP value of 4.38778 indicates that (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.83 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile. Following Lipinski's Rule of Five, (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile has 0 hydrogen bond donor(s) and 9 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 (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile?
The CAS number of (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile is 845985-32-2.
What is the molecular formula of (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile?
The molecular formula of (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile is C24H26N4O4S2.
What is the molecular weight of (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile?
The molecular weight of (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile is 498.14 g/mol.
Where can I buy (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile?
You can request a quote for (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for (E)-5-(azepan-1-yl)-2-((3-(3,4-dimethoxyphenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)oxazole-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.