About (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (PubChem CID 6914825) has the molecular formula C28H25N3O2S
and a molecular weight of 467.59 g/mol. Its IUPAC name is (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.
Molecular Properties
| Compound Name | (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide |
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| PubChem CID | 6914825 |
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| Molecular Formula | C28H25N3O2S |
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| Molecular Weight | 467.59 g/mol |
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| Exact Mass | 467.17 |
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| IUPAC Name | (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide |
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| SMILES | CCc1ccc(CC2S/C(=C(\C#N)C(=O)Nc3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 |
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| InChI | InChI=1S/C28H25N3O2S/c1-3-20-11-13-21(14-12-20)17-25-27(33)31(23-7-5-4-6-8-23)28(34-25)24(18-29)26(32)30-22-15-9-19(2)10-16-22/h4-16,25H,3,17H2,1-2H3,(H,30,32)/b28-24+ |
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| InChIKey | JMBLBEHRINBHRG-ZZIIXHQDSA-N |
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| XLogP | 5.62 |
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| TPSA | 73.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.59 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?
The IUPAC name of (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (CID 6914825) is (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?
The canonical SMILES for (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is CCc1ccc(CC2S/C(=C(\C#N)C(=O)Nc3ccc(C)cc3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?
The InChIKey is JMBLBEHRINBHRG-ZZIIXHQDSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-3-20-11-13-21(14-12-20)17-25-27(33)31(23-7-5-4-6-8-23)28(34-25)24(18-29)26(32)30-22-15-9-19(2)10-16-22/h4-16,25H,3,17H2,1-2H3,(H,30,32)/b28-24+.
What are the key properties of (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide has a molecular weight of 467.59 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 6914825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).