About (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
(5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 46237052) has the molecular formula C22H24N2O3S
and a molecular weight of 396.51 g/mol. Its IUPAC name is (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one |
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| PubChem CID | 46237052 |
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| Molecular Formula | C22H24N2O3S |
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| Molecular Weight | 396.51 g/mol |
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| Exact Mass | 396.15 |
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| IUPAC Name | (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one |
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| SMILES | CC(C)/N=C1\S/C(=C\c2ccc(OCCCO)cc2)C(=O)N1c1ccccc1 |
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| InChI | InChI=1S/C22H24N2O3S/c1-16(2)23-22-24(18-7-4-3-5-8-18)21(26)20(28-22)15-17-9-11-19(12-10-17)27-14-6-13-25/h3-5,7-12,15-16,25H,6,13-14H2,1-2H3/b20-15-,23-22- |
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| InChIKey | WBYAFZQOHLFETL-BLFRMDKKSA-N |
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| XLogP | 4.33 |
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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 | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 396.51 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 46237052) is (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CC(C)/N=C1\S/C(=C\c2ccc(OCCCO)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The InChIKey is WBYAFZQOHLFETL-BLFRMDKKSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16(2)23-22-24(18-7-4-3-5-8-18)21(26)20(28-22)15-17-9-11-19(12-10-17)27-14-6-13-25/h3-5,7-12,15-16,25H,6,13-14H2,1-2H3/b20-15-,23-22-.
What are the key properties of (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 46237052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).