About (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide
(2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide (PubChem CID 2375425) has the molecular formula C28H31N3O2S
and a molecular weight of 473.64 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide.
Molecular Properties
| Compound Name | (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide |
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| PubChem CID | 2375425 |
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| Molecular Formula | C28H31N3O2S |
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| Molecular Weight | 473.64 g/mol |
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| Exact Mass | 473.21 |
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| IUPAC Name | (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide |
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| SMILES | CCCCCCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(C)cc2)c(=O)n1-c1ccccc1 |
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| InChI | InChI=1S/C28H31N3O2S/c1-3-4-5-6-7-11-18-30-26(32)24(20-29)28-31(23-12-9-8-10-13-23)27(33)25(34-28)19-22-16-14-21(2)15-17-22/h8-10,12-17,19H,3-7,11,18H2,1-2H3,(H,30,32)/b25-19-,28-24- |
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| InChIKey | WVCSEZPCSJKZIZ-JFIVWTSXSA-N |
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| XLogP | 4.19 |
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| TPSA | 74.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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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 | 473.64 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide (CID 2375425) is (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide is CCCCCCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(C)cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide?
The InChIKey is WVCSEZPCSJKZIZ-JFIVWTSXSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-3-4-5-6-7-11-18-30-26(32)24(20-29)28-31(23-12-9-8-10-13-23)27(33)25(34-28)19-22-16-14-21(2)15-17-22/h8-10,12-17,19H,3-7,11,18H2,1-2H3,(H,30,32)/b25-19-,28-24-.
What are the key properties of (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide?
(2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide has a molecular weight of 473.64 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide is sourced from PubChem (CID 2375425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).