About (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
(5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 42604873) has the molecular formula C25H18ClN3O2S
and a molecular weight of 459.96 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one |
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| PubChem CID | 42604873 |
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| Molecular Formula | C25H18ClN3O2S |
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| Molecular Weight | 459.96 g/mol |
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| Exact Mass | 459.08 |
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| IUPAC Name | (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one |
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| SMILES | O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)S/C1=C\c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C25H18ClN3O2S/c26-18-12-10-16(11-13-18)14-23-24(31)27-25(32-23)29-21(19-8-4-5-9-22(19)30)15-20(28-29)17-6-2-1-3-7-17/h1-14,21,30H,15H2/b23-14- |
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| InChIKey | UKHREXSSSUEFMH-UCQKPKSFSA-N |
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| XLogP | 5.87 |
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| TPSA | 65.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 459.96 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 42604873) is (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)S/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is UKHREXSSSUEFMH-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H18ClN3O2S/c26-18-12-10-16(11-13-18)14-23-24(31)27-25(32-23)29-21(19-8-4-5-9-22(19)30)15-20(28-29)17-6-2-1-3-7-17/h1-14,21,30H,15H2/b23-14-.
What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
(5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 459.96 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chlorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 42604873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).