About 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 1356792) has the molecular formula C19H15ClN2O4S2
and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
Molecular Properties
| Compound Name | 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide |
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| PubChem CID | 1356792 |
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| Molecular Formula | C19H15ClN2O4S2 |
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| Molecular Weight | 434.93 g/mol |
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| Exact Mass | 434.02 |
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| IUPAC Name | 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide |
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| SMILES | CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O |
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| InChI | InChI=1S/C19H15ClN2O4S2/c1-2-26-15-9-11(7-8-14(15)23)10-16-18(25)22(19(27)28-16)21-17(24)12-5-3-4-6-13(12)20/h3-10,23H,2H2,1H3,(H,21,24)/b16-10- |
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| InChIKey | ACSHDWDJCNTEJX-YBEGLDIGSA-N |
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| XLogP | 3.99 |
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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 | 5 |
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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 | 434.93 |
| LogP ≤ 5 | 3.99 |
| 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 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 1356792) is 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O.
What is the InChIKey of 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is ACSHDWDJCNTEJX-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H15ClN2O4S2/c1-2-26-15-9-11(7-8-14(15)23)10-16-18(25)22(19(27)28-16)21-17(24)12-5-3-4-6-13(12)20/h3-10,23H,2H2,1H3,(H,21,24)/b16-10-.
What are the key properties of 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 434.93 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 1356792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).