About (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one (PubChem CID 135871526) has the molecular formula C25H19N3O3S
and a molecular weight of 441.51 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one.
Molecular Properties
| Compound Name | (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one |
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| PubChem CID | 135871526 |
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| Molecular Formula | C25H19N3O3S |
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| Molecular Weight | 441.51 g/mol |
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| Exact Mass | 441.11 |
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| IUPAC Name | (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one |
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| SMILES | O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)/C(=C/c2ccc(O)cc2)S1 |
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| InChI | InChI=1S/C25H19N3O3S/c29-18-12-10-16(11-13-18)14-23-24(26-25(31)32-23)28-21(19-8-4-5-9-22(19)30)15-20(27-28)17-6-2-1-3-7-17/h1-14,21,29-30H,15H2/b23-14- |
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| InChIKey | NDQCNXAXHBYEQX-UCQKPKSFSA-N |
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| XLogP | 5.56 |
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| TPSA | 85.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 441.51 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?
The IUPAC name of (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one (CID 135871526) is (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?
The canonical SMILES for (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one is O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)/C(=C/c2ccc(O)cc2)S1.
What is the InChIKey of (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?
The InChIKey is NDQCNXAXHBYEQX-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H19N3O3S/c29-18-12-10-16(11-13-18)14-23-24(26-25(31)32-23)28-21(19-8-4-5-9-22(19)30)15-20(27-28)17-6-2-1-3-7-17/h1-14,21,29-30H,15H2/b23-14-.
What are the key properties of (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?
(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one has a molecular weight of 441.51 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxyphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one is sourced from PubChem (CID 135871526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).