About (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
(5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 162650501) has the molecular formula C22H15F3N2O4S
and a molecular weight of 460.43 g/mol. Its IUPAC name is (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one |
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| PubChem CID | 162650501 |
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| Molecular Formula | C22H15F3N2O4S |
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| Molecular Weight | 460.43 g/mol |
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| Exact Mass | 460.07 |
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| IUPAC Name | (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)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(OC(F)(F)F)cc2)o1 |
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| InChI | InChI=1S/C22H15F3N2O4S/c23-22(24,25)31-16-7-3-14(4-8-16)18-10-9-17(30-18)11-19-20(29)27-21(32-19)26-12-13-1-5-15(28)6-2-13/h1-11,28H,12H2,(H,26,27,29)/b19-11- |
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| InChIKey | XBNSDSICMKKSSG-ODLFYWEKSA-N |
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| XLogP | 5.31 |
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| TPSA | 84.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 460.43 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 162650501) is (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\Cc2ccc(O)cc2)S/C1=C\c1ccc(-c2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XBNSDSICMKKSSG-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H15F3N2O4S/c23-22(24,25)31-16-7-3-14(4-8-16)18-10-9-17(30-18)11-19-20(29)27-21(32-19)26-12-13-1-5-15(28)6-2-13/h1-11,28H,12H2,(H,26,27,29)/b19-11-.
What are the key properties of (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 460.43 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(4-hydroxyphenyl)methylimino]-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 162650501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).