About [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-(cyclohexen-1-yl)benzoate
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-(cyclohexen-1-yl)benzoate (PubChem CID 162656569) has the molecular formula C30H35NO6S
and a molecular weight of 537.68 g/mol. Its IUPAC name is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-(cyclohexen-1-yl)benzoate.
Molecular Properties
| Compound Name | [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-(cyclohexen-1-yl)benzoate |
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| PubChem CID | 162656569 |
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| Molecular Formula | C30H35NO6S |
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| Molecular Weight | 537.68 g/mol |
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| Exact Mass | 537.22 |
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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-(cyclohexen-1-yl)benzoate |
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| SMILES | COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccccc3C3=CCCCC3)CCO2)cc1 |
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| InChI | InChI=1S/C30H35NO6S/c1-34-23-14-12-21(13-15-23)19-31-27(20-38-29(31)33)30(35-2)18-24(16-17-36-30)37-28(32)26-11-7-6-10-25(26)22-8-4-3-5-9-22/h6-8,10-15,24,27H,3-5,9,16-20H2,1-2H3/t24?,27-,30?/m0/s1 |
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| InChIKey | AQUUSCJTYLZCRL-ROTRRZJSSA-N |
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| XLogP | 6.07 |
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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 | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.68 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Analyze [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-(cyclohexen-1-yl)benzoate with MolForge
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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-(cyclohexen-1-yl)benzoate?
The IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-(cyclohexen-1-yl)benzoate (CID 162656569) is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-(cyclohexen-1-yl)benzoate.
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-(cyclohexen-1-yl)benzoate?
The canonical SMILES for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-(cyclohexen-1-yl)benzoate is COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccccc3C3=CCCCC3)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-(cyclohexen-1-yl)benzoate?
The InChIKey is AQUUSCJTYLZCRL-ROTRRZJSSA-N. The full InChI is InChI=1S/C30H35NO6S/c1-34-23-14-12-21(13-15-23)19-31-27(20-38-29(31)33)30(35-2)18-24(16-17-36-30)37-28(32)26-11-7-6-10-25(26)22-8-4-3-5-9-22/h6-8,10-15,24,27H,3-5,9,16-20H2,1-2H3/t24?,27-,30?/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-(cyclohexen-1-yl)benzoate?
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-(cyclohexen-1-yl)benzoate has a molecular weight of 537.68 g/mol, XLogP of 6.07, 8 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-(cyclohexen-1-yl)benzoate is sourced from PubChem (CID 162656569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).