About (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
(5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 162655680) has the molecular formula C22H15F3N2O3S
and a molecular weight of 444.43 g/mol. Its IUPAC name is (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one |
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| PubChem CID | 162655680 |
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| Molecular Formula | C22H15F3N2O3S |
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| Molecular Weight | 444.43 g/mol |
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| Exact Mass | 444.08 |
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| IUPAC Name | (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one |
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| SMILES | O=C1N/C(=N\Cc2ccc(O)cc2)S/C1=C\c1ccc(-c2ccc(C(F)(F)F)cc2)o1 |
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| InChI | InChI=1S/C22H15F3N2O3S/c23-22(24,25)15-5-3-14(4-6-15)18-10-9-17(30-18)11-19-20(29)27-21(31-19)26-12-13-1-7-16(28)8-2-13/h1-11,28H,12H2,(H,26,27,29)/b19-11- |
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| InChIKey | VJLAKUDODUOYBK-ODLFYWEKSA-N |
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| XLogP | 5.43 |
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| TPSA | 74.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 444.43 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 162655680) is (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\Cc2ccc(O)cc2)S/C1=C\c1ccc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VJLAKUDODUOYBK-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c23-22(24,25)15-5-3-14(4-6-15)18-10-9-17(30-18)11-19-20(29)27-21(31-19)26-12-13-1-7-16(28)8-2-13/h1-11,28H,12H2,(H,26,27,29)/b19-11-.
What are the key properties of (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 444.43 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 162655680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).