About [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate (PubChem CID 162649775) has the molecular formula C29H31NO6S2
and a molecular weight of 553.70 g/mol. Its IUPAC name is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate.
Molecular Properties
| Compound Name | [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate |
|---|
| PubChem CID | 162649775 |
|---|
| Molecular Formula | C29H31NO6S2 |
|---|
| Molecular Weight | 553.70 g/mol |
|---|
| Exact Mass | 553.16 |
|---|
| IUPAC Name | [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate |
|---|
| SMILES | COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3cc(C)ccc3-c3cccs3)CCO2)cc1 |
|---|
| InChI | InChI=1S/C29H31NO6S2/c1-19-6-11-23(25-5-4-14-37-25)24(15-19)27(31)36-22-12-13-35-29(16-22,34-3)26-18-38-28(32)30(26)17-20-7-9-21(33-2)10-8-20/h4-11,14-15,22,26H,12-13,16-18H2,1-3H3/t22?,26-,29?/m0/s1 |
|---|
| InChIKey | HHDFYUIIOMQVQL-GDWJQBMWSA-N |
|---|
| XLogP | 6.15 |
|---|
| TPSA | 74.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 553.70 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'} |
|---|
Analyze [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate?
The IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate (CID 162649775) is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate.
What is the SMILES notation for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate?
The canonical SMILES for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate is COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3cc(C)ccc3-c3cccs3)CCO2)cc1.
What is the InChIKey of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate?
The InChIKey is HHDFYUIIOMQVQL-GDWJQBMWSA-N. The full InChI is InChI=1S/C29H31NO6S2/c1-19-6-11-23(25-5-4-14-37-25)24(15-19)27(31)36-22-12-13-35-29(16-22,34-3)26-18-38-28(32)30(26)17-20-7-9-21(33-2)10-8-20/h4-11,14-15,22,26H,12-13,16-18H2,1-3H3/t22?,26-,29?/m0/s1.
What are the key properties of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate?
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate has a molecular weight of 553.70 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 5-methyl-2-thiophen-2-ylbenzoate is sourced from PubChem (CID 162649775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).