About (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 69013028) has the molecular formula C24H26FN3OS
and a molecular weight of 423.56 g/mol. Its IUPAC name is (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one |
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| PubChem CID | 69013028 |
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| Molecular Formula | C24H26FN3OS |
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| Molecular Weight | 423.56 g/mol |
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| Exact Mass | 423.18 |
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| IUPAC Name | (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one |
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| SMILES | CC(C)(C)c1ccc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1 |
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| InChI | InChI=1S/C24H26FN3OS/c1-24(2,3)18-10-8-17(9-11-18)16-21-22(29)26-23(30-21)28-14-12-27(13-15-28)20-7-5-4-6-19(20)25/h4-11,16H,12-15H2,1-3H3/b21-16- |
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| InChIKey | XYHCRBWEEJGWJE-PGMHBOJBSA-N |
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| XLogP | 4.92 |
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| TPSA | 35.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 30 |
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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 | 423.56 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 69013028) is (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is CC(C)(C)c1ccc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is XYHCRBWEEJGWJE-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H26FN3OS/c1-24(2,3)18-10-8-17(9-11-18)16-21-22(29)26-23(30-21)28-14-12-27(13-15-28)20-7-5-4-6-19(20)25/h4-11,16H,12-15H2,1-3H3/b21-16-.
What are the key properties of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 423.56 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 69013028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).