About (5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione
(5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione (PubChem CID 1808455) has the molecular formula C25H20FNO4S
and a molecular weight of 449.50 g/mol. Its IUPAC name is (5Z)-3-[(4-fluorophenyl)methyl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione |
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| PubChem CID | 1808455 |
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| Molecular Formula | C25H20FNO4S |
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| Molecular Weight | 449.50 g/mol |
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| Exact Mass | 449.11 |
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| IUPAC Name | (5Z)-3-[(4-fluorophenyl)methyl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione |
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| SMILES | COC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=C(C=C3)F)OCC4=CC=CC=C4 |
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| InChI | InChI=1S/C25H20FNO4S/c1-30-22-13-19(9-12-21(22)31-16-18-5-3-2-4-6-18)14-23-24(28)27(25(29)32-23)15-17-7-10-20(26)11-8-17/h2-14H,15-16H2,1H3/b23-14- |
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| InChIKey | BMEZXIZUIMZICR-UCQKPKSFSA-N |
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| XLogP | 5.40 |
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| TPSA | 81.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | 687 |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 449.50 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 0 |
| 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-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione (CID 1808455) is (5Z)-3-[(4-fluorophenyl)methyl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione is COC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=C(C=C3)F)OCC4=CC=CC=C4.
What is the InChIKey of (5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is BMEZXIZUIMZICR-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H20FNO4S/c1-30-22-13-19(9-12-21(22)31-16-18-5-3-2-4-6-18)14-23-24(28)27(25(29)32-23)15-17-7-10-20(26)11-8-17/h2-14H,15-16H2,1H3/b23-14-.
What are the key properties of (5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 449.50 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1808455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).