About [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-iodobenzoate
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-iodobenzoate (PubChem CID 162662977) has the molecular formula C24H26INO6S
and a molecular weight of 583.44 g/mol. Its IUPAC name is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-iodobenzoate.
Molecular Properties
| Compound Name | [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-iodobenzoate |
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| PubChem CID | 162662977 |
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| Molecular Formula | C24H26INO6S |
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| Molecular Weight | 583.44 g/mol |
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| Exact Mass | 583.05 |
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| IUPAC Name | [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-iodobenzoate |
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| SMILES | COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccccc3I)CCO2)cc1 |
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| InChI | InChI=1S/C24H26INO6S/c1-29-17-9-7-16(8-10-17)14-26-21(15-33-23(26)28)24(30-2)13-18(11-12-31-24)32-22(27)19-5-3-4-6-20(19)25/h3-10,18,21H,11-15H2,1-2H3/t18?,21-,24?/m0/s1 |
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| InChIKey | XQPRRQLPIANAJI-VZQLXNMESA-N |
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| XLogP | 4.72 |
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| TPSA | 74.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 583.44 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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] 2-iodobenzoate?
The IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-iodobenzoate (CID 162662977) is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-iodobenzoate.
What is the SMILES notation for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-iodobenzoate?
The canonical SMILES for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-iodobenzoate is COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccccc3I)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] 2-iodobenzoate?
The InChIKey is XQPRRQLPIANAJI-VZQLXNMESA-N. The full InChI is InChI=1S/C24H26INO6S/c1-29-17-9-7-16(8-10-17)14-26-21(15-33-23(26)28)24(30-2)13-18(11-12-31-24)32-22(27)19-5-3-4-6-20(19)25/h3-10,18,21H,11-15H2,1-2H3/t18?,21-,24?/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] 2-iodobenzoate?
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-iodobenzoate has a molecular weight of 583.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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] 2-iodobenzoate is sourced from PubChem (CID 162662977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).