About (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
(2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 118715501) has the molecular formula C26H21N5O2S
and a molecular weight of 467.55 g/mol. Its IUPAC name is (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one |
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| PubChem CID | 118715501 |
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| Molecular Formula | C26H21N5O2S |
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| Molecular Weight | 467.55 g/mol |
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| Exact Mass | 467.14 |
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| IUPAC Name | (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one |
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| SMILES | COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2\SCC(=O)N2c2ccccc2)cc1 |
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| InChI | InChI=1S/C26H21N5O2S/c1-33-23-14-12-19(13-15-23)25-20(17-30(29-25)21-8-4-2-5-9-21)16-27-28-26-31(24(32)18-34-26)22-10-6-3-7-11-22/h2-17H,18H2,1H3/b27-16-,28-26+ |
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| InChIKey | PEFXOJDIIDCTNT-CYJDQBSTSA-N |
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| XLogP | 5.02 |
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| TPSA | 72.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.55 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 118715501) is (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2\SCC(=O)N2c2ccccc2)cc1.
What is the InChIKey of (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is PEFXOJDIIDCTNT-CYJDQBSTSA-N. The full InChI is InChI=1S/C26H21N5O2S/c1-33-23-14-12-19(13-15-23)25-20(17-30(29-25)21-8-4-2-5-9-21)16-27-28-26-31(24(32)18-34-26)22-10-6-3-7-11-22/h2-17H,18H2,1H3/b27-16-,28-26+.
What are the key properties of (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
(2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 467.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 118715501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).