About 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 87469646) has the molecular formula C21H19NO5S2
and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid |
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| PubChem CID | 87469646 |
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| Molecular Formula | C21H19NO5S2 |
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| Molecular Weight | 429.52 g/mol |
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| Exact Mass | 429.07 |
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| IUPAC Name | 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid |
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| SMILES | O=C(O)C1CCCC(N2C(=O)C(=Cc3ccc(-c4ccccc4O)o3)SC2=S)C1 |
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| InChI | InChI=1S/C21H19NO5S2/c23-16-7-2-1-6-15(16)17-9-8-14(27-17)11-18-19(24)22(21(28)29-18)13-5-3-4-12(10-13)20(25)26/h1-2,6-9,11-13,23H,3-5,10H2,(H,25,26) |
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| InChIKey | PURQXWKFXXWYES-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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| TPSA | 90.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 429.52 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 87469646) is 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(N2C(=O)C(=Cc3ccc(-c4ccccc4O)o3)SC2=S)C1.
What is the InChIKey of 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is PURQXWKFXXWYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c23-16-7-2-1-6-15(16)17-9-8-14(27-17)11-18-19(24)22(21(28)29-18)13-5-3-4-12(10-13)20(25)26/h1-2,6-9,11-13,23H,3-5,10H2,(H,25,26).
What are the key properties of 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87469646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).