About 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (PubChem CID 6226188) has the molecular formula C17H15ClN4O2S2
and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.
Molecular Properties
| Compound Name | 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide |
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| PubChem CID | 6226188 |
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| Molecular Formula | C17H15ClN4O2S2 |
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| Molecular Weight | 406.92 g/mol |
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| Exact Mass | 406.03 |
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| IUPAC Name | 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide |
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| SMILES | O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCc1cnc[nH]1 |
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| InChI | InChI=1S/C17H15ClN4O2S2/c18-13-4-2-1-3-11(13)7-14-16(24)22(17(25)26-14)9-15(23)20-6-5-12-8-19-10-21-12/h1-4,7-8,10H,5-6,9H2,(H,19,21)(H,20,23)/b14-7- |
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| InChIKey | KSAUSRSBCYFSPD-AUWJEWJLSA-N |
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| XLogP | 2.62 |
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| TPSA | 78.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 26 |
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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 | 406.92 |
| LogP ≤ 5 | 2.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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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Analyze 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (CID 6226188) is 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCc1cnc[nH]1.
What is the InChIKey of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The InChIKey is KSAUSRSBCYFSPD-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H15ClN4O2S2/c18-13-4-2-1-3-11(13)7-14-16(24)22(17(25)26-14)9-15(23)20-6-5-12-8-19-10-21-12/h1-4,7-8,10H,5-6,9H2,(H,19,21)(H,20,23)/b14-7-.
What are the key properties of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide has a molecular weight of 406.92 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 6226188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).