About [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-naphthalen-1-ylbenzoate
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-naphthalen-1-ylbenzoate (PubChem CID 162659121) has the molecular formula C34H33NO6S
and a molecular weight of 583.71 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-naphthalen-1-ylbenzoate.
Molecular Properties
| Compound Name | [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-naphthalen-1-ylbenzoate |
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| PubChem CID | 162659121 |
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| Molecular Formula | C34H33NO6S |
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| Molecular Weight | 583.71 g/mol |
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| Exact Mass | 583.20 |
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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-naphthalen-1-ylbenzoate |
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| SMILES | COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccccc3-c3cccc4ccccc34)CCO2)cc1 |
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| InChI | InChI=1S/C34H33NO6S/c1-38-25-16-14-23(15-17-25)21-35-31(22-42-33(35)37)34(39-2)20-26(18-19-40-34)41-32(36)30-12-6-5-11-29(30)28-13-7-9-24-8-3-4-10-27(24)28/h3-17,26,31H,18-22H2,1-2H3/t26?,31-,34?/m0/s1 |
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| InChIKey | MXNFGKDNHJGTDV-FJWGSSRSSA-N |
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| XLogP | 6.93 |
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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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.71 |
| LogP ≤ 5 | 6.93 |
| 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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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-naphthalen-1-ylbenzoate?
The IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-naphthalen-1-ylbenzoate (CID 162659121) is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-naphthalen-1-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] 2-naphthalen-1-ylbenzoate?
The canonical SMILES for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-naphthalen-1-ylbenzoate is COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccccc3-c3cccc4ccccc34)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-naphthalen-1-ylbenzoate?
The InChIKey is MXNFGKDNHJGTDV-FJWGSSRSSA-N. The full InChI is InChI=1S/C34H33NO6S/c1-38-25-16-14-23(15-17-25)21-35-31(22-42-33(35)37)34(39-2)20-26(18-19-40-34)41-32(36)30-12-6-5-11-29(30)28-13-7-9-24-8-3-4-10-27(24)28/h3-17,26,31H,18-22H2,1-2H3/t26?,31-,34?/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-naphthalen-1-ylbenzoate?
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-naphthalen-1-ylbenzoate has a molecular weight of 583.71 g/mol, XLogP of 6.93, 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-naphthalen-1-ylbenzoate is sourced from PubChem (CID 162659121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).