About [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-thiophen-2-ylbenzoate
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-thiophen-2-ylbenzoate (PubChem CID 162665369) has the molecular formula C28H29NO6S2
and a molecular weight of 539.68 g/mol. Its IUPAC name is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-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] 4-thiophen-2-ylbenzoate |
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| PubChem CID | 162665369 |
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| Molecular Formula | C28H29NO6S2 |
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| Molecular Weight | 539.68 g/mol |
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| Exact Mass | 539.14 |
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| IUPAC Name | [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-thiophen-2-ylbenzoate |
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| SMILES | COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccc(-c4cccs4)cc3)CCO2)cc1 |
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| InChI | InChI=1S/C28H29NO6S2/c1-32-22-11-5-19(6-12-22)17-29-25(18-37-27(29)31)28(33-2)16-23(13-14-34-28)35-26(30)21-9-7-20(8-10-21)24-4-3-15-36-24/h3-12,15,23,25H,13-14,16-18H2,1-2H3/t23?,25-,28?/m0/s1 |
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| InChIKey | MXIPJTPTIHIPKZ-RXFKJLCSSA-N |
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| XLogP | 5.84 |
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| TPSA | 74.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.68 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'} |
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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] 4-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] 4-thiophen-2-ylbenzoate (CID 162665369) is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-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] 4-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] 4-thiophen-2-ylbenzoate is COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccc(-c4cccs4)cc3)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] 4-thiophen-2-ylbenzoate?
The InChIKey is MXIPJTPTIHIPKZ-RXFKJLCSSA-N. The full InChI is InChI=1S/C28H29NO6S2/c1-32-22-11-5-19(6-12-22)17-29-25(18-37-27(29)31)28(33-2)16-23(13-14-34-28)35-26(30)21-9-7-20(8-10-21)24-4-3-15-36-24/h3-12,15,23,25H,13-14,16-18H2,1-2H3/t23?,25-,28?/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] 4-thiophen-2-ylbenzoate?
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-thiophen-2-ylbenzoate has a molecular weight of 539.68 g/mol, XLogP of 5.84, 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] 4-thiophen-2-ylbenzoate is sourced from PubChem (CID 162665369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).