About (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
(5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one (PubChem CID 24651631) has the molecular formula C23H21FN4O2S
and a molecular weight of 436.51 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one |
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| PubChem CID | 24651631 |
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| Molecular Formula | C23H21FN4O2S |
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| Molecular Weight | 436.51 g/mol |
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| Exact Mass | 436.14 |
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| IUPAC Name | (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one |
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| SMILES | CCCCc1noc(CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)n1 |
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| InChI | InChI=1S/C23H21FN4O2S/c1-2-3-9-20-26-21(30-27-20)15-31-23-25-19(14-16-7-5-4-6-8-16)22(29)28(23)18-12-10-17(24)11-13-18/h4-8,10-14H,2-3,9,15H2,1H3/b19-14- |
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| InChIKey | STXKTMMNSXEXMO-RGEXLXHISA-N |
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| XLogP | 5.23 |
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| TPSA | 71.59 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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 436.51 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one (CID 24651631) is (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one is CCCCc1noc(CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)n1.
What is the InChIKey of (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The InChIKey is STXKTMMNSXEXMO-RGEXLXHISA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-2-3-9-20-26-21(30-27-20)15-31-23-25-19(14-16-7-5-4-6-8-16)22(29)28(23)18-12-10-17(24)11-13-18/h4-8,10-14H,2-3,9,15H2,1H3/b19-14-.
What are the key properties of (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
(5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one has a molecular weight of 436.51 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 24651631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).