About (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
(5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 118554613) has the molecular formula C27H26N2O3S
and a molecular weight of 458.58 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one |
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| PubChem CID | 118554613 |
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| Molecular Formula | C27H26N2O3S |
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| Molecular Weight | 458.58 g/mol |
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| Exact Mass | 458.17 |
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| IUPAC Name | (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one |
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| SMILES | CCCOc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)ccc1O |
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| InChI | InChI=1S/C27H26N2O3S/c1-4-15-32-24-16-20(13-14-23(24)30)17-25-26(31)29(22-12-8-6-10-19(22)3)27(33-25)28-21-11-7-5-9-18(21)2/h5-14,16-17,30H,4,15H2,1-3H3/b25-17-,28-27- |
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| InChIKey | OIACWMIXEZOKCI-BLEOTABNSA-N |
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| XLogP | 6.61 |
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| TPSA | 62.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 458.58 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 1 |
| 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)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 118554613) is (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is CCCOc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)ccc1O.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is OIACWMIXEZOKCI-BLEOTABNSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-4-15-32-24-16-20(13-14-23(24)30)17-25-26(31)29(22-12-8-6-10-19(22)3)27(33-25)28-21-11-7-5-9-18(21)2/h5-14,16-17,30H,4,15H2,1-3H3/b25-17-,28-27-.
What are the key properties of (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 458.58 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 118554613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).