About (5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
(5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 46237178) has the molecular formula C24H29N3O2S
and a molecular weight of 423.58 g/mol. Its IUPAC name is (5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one |
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| PubChem CID | 46237178 |
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| Molecular Formula | C24H29N3O2S |
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| Molecular Weight | 423.58 g/mol |
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| Exact Mass | 423.20 |
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| IUPAC Name | (5Z)-5-[[4-[3-(dimethylamino)propoxy]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(OCCCN(C)C)cc2)C(=O)N1c1ccccc1 |
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| InChI | InChI=1S/C24H29N3O2S/c1-18(2)25-24-27(20-9-6-5-7-10-20)23(28)22(30-24)17-19-11-13-21(14-12-19)29-16-8-15-26(3)4/h5-7,9-14,17-18H,8,15-16H2,1-4H3/b22-17-,25-24- |
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| InChIKey | ROQYPWMGRCGEPF-ISSOZRQYSA-N |
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| XLogP | 4.90 |
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| TPSA | 45.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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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 | 423.58 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 0 |
| 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-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 46237178) is (5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CC(C)/N=C1\S/C(=C\c2ccc(OCCCN(C)C)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of (5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The InChIKey is ROQYPWMGRCGEPF-ISSOZRQYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-18(2)25-24-27(20-9-6-5-7-10-20)23(28)22(30-24)17-19-11-13-21(14-12-19)29-16-8-15-26(3)4/h5-7,9-14,17-18H,8,15-16H2,1-4H3/b22-17-,25-24-.
What are the key properties of (5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 423.58 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 46237178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).