About (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
(5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46947276) has the molecular formula C24H16N2O4S2
and a molecular weight of 460.54 g/mol. Its IUPAC name is (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione |
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| PubChem CID | 46947276 |
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| Molecular Formula | C24H16N2O4S2 |
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| Molecular Weight | 460.54 g/mol |
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| Exact Mass | 460.06 |
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| IUPAC Name | (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione |
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| SMILES | O=C1NC(=O)/C(=C/c2ccc(OCC(=O)N3c4ccccc4Sc4ccccc43)cc2)S1 |
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| InChI | InChI=1S/C24H16N2O4S2/c27-22(26-17-5-1-3-7-19(17)31-20-8-4-2-6-18(20)26)14-30-16-11-9-15(10-12-16)13-21-23(28)25-24(29)32-21/h1-13H,14H2,(H,25,28,29)/b21-13- |
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| InChIKey | IQYZDTGSUKQGMB-BKUYFWCQSA-N |
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| XLogP | 5.22 |
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| TPSA | 75.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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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 | 460.54 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', '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-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46947276) is (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCC(=O)N3c4ccccc4Sc4ccccc43)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IQYZDTGSUKQGMB-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H16N2O4S2/c27-22(26-17-5-1-3-7-19(17)31-20-8-4-2-6-18(20)26)14-30-16-11-9-15(10-12-16)13-21-23(28)25-24(29)32-21/h1-13H,14H2,(H,25,28,29)/b21-13-.
What are the key properties of (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 460.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46947276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).