About (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 21191290) has the molecular formula C23H23NO4S2
and a molecular weight of 441.57 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 21191290 |
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| Molecular Formula | C23H23NO4S2 |
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| Molecular Weight | 441.57 g/mol |
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| Exact Mass | 441.11 |
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| IUPAC Name | (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | CCCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1OC |
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| InChI | InChI=1S/C23H23NO4S2/c1-4-5-19-16(8-11-18(14(2)25)21(19)27-3)13-28-17-9-6-15(7-10-17)12-20-22(26)24-23(29)30-20/h6-12H,4-5,13H2,1-3H3,(H,24,26,29)/b20-12- |
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| InChIKey | SJJWYVDGVRXTKZ-NDENLUEZSA-N |
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| XLogP | 4.92 |
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| TPSA | 64.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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 | 441.57 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 21191290) is (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1OC.
What is the InChIKey of (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SJJWYVDGVRXTKZ-NDENLUEZSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-4-5-19-16(8-11-18(14(2)25)21(19)27-3)13-28-17-9-6-15(7-10-17)12-20-22(26)24-23(29)30-20/h6-12H,4-5,13H2,1-3H3,(H,24,26,29)/b20-12-.
What are the key properties of (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 21191290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).