About N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 1360629) has the molecular formula C20H18N2O4S2
and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
Molecular Properties
| Compound Name | N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide |
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| PubChem CID | 1360629 |
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| Molecular Formula | C20H18N2O4S2 |
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| Molecular Weight | 414.51 g/mol |
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| Exact Mass | 414.07 |
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| IUPAC Name | N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide |
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| SMILES | COc1cccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1 |
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| InChI | InChI=1S/C20H18N2O4S2/c1-26-16-4-2-3-13(11-16)12-17-19(25)22(20(27)28-17)10-9-18(24)21-14-5-7-15(23)8-6-14/h2-8,11-12,23H,9-10H2,1H3,(H,21,24)/b17-12- |
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| InChIKey | XZEKMADIXHRQMG-ATVHPVEESA-N |
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| XLogP | 3.63 |
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| TPSA | 78.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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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 | 414.51 |
| LogP ≤ 5 | 3.63 |
| 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': 'hydroquinone', '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 N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 1360629) is N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1cccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1.
What is the InChIKey of N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is XZEKMADIXHRQMG-ATVHPVEESA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-26-16-4-2-3-13(11-16)12-17-19(25)22(20(27)28-17)10-9-18(24)21-14-5-7-15(23)8-6-14/h2-8,11-12,23H,9-10H2,1H3,(H,21,24)/b17-12-.
What are the key properties of N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 414.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 1360629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).