About [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene
[3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene (PubChem CID 143608230) has the molecular formula C27H28BrFNO4S+
and a molecular weight of 561.49 g/mol. Its IUPAC name is [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene.
Molecular Properties
| Compound Name | [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene |
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| PubChem CID | 143608230 |
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| Molecular Formula | C27H28BrFNO4S+ |
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| Molecular Weight | 561.49 g/mol |
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| Exact Mass | 560.09 |
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| IUPAC Name | [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene |
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| SMILES | CO[S+](c1ccc(C)cc1)C1C(C(=O)c2ccc(Br)cc2)=NOC1(O)C(C)F.Cc1ccccc1 |
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| InChI | InChI=1S/C20H20BrFNO4S.C7H8/c1-12-4-10-16(11-5-12)28(26-3)19-17(23-27-20(19,25)13(2)22)18(24)14-6-8-15(21)9-7-14;1-7-5-3-2-4-6-7/h4-11,13,19,25H,1-3H3;2-6H,1H3/q+1; |
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| InChIKey | DIDNPGVWLBAQGP-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 68.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.49 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene?
The IUPAC name of [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene (CID 143608230) is [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene.
What is the SMILES notation for [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene?
The canonical SMILES for [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene is CO[S+](c1ccc(C)cc1)C1C(C(=O)c2ccc(Br)cc2)=NOC1(O)C(C)F.Cc1ccccc1.
What is the InChIKey of [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene?
The InChIKey is DIDNPGVWLBAQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFNO4S.C7H8/c1-12-4-10-16(11-5-12)28(26-3)19-17(23-27-20(19,25)13(2)22)18(24)14-6-8-15(21)9-7-14;1-7-5-3-2-4-6-7/h4-11,13,19,25H,1-3H3;2-6H,1H3/q+1;.
What are the key properties of [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene?
[3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene has a molecular weight of 561.49 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromobenzoyl)-5-(1-fluoroethyl)-5-hydroxy-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium;toluene is sourced from PubChem (CID 143608230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).