5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde

C20H12F4N3O4S+ — CID 153043652

About 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde

5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde (PubChem CID 153043652) has the molecular formula C20H12F4N3O4S+ and a molecular weight of 466.39 g/mol. Its IUPAC name is 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
• PubChem CID: 153043652
• Molecular Formula: C20H12F4N3O4S+
• Molecular Weight: 466.39 g/mol
• Exact Mass: 466.05
• IUPAC Name: 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
• SMILES: O=Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C2=NOC(=O)[NH2+]2)c(F)c1
• InChI: InChI=1S/C20H11F4N3O4S/c21-14-7-12(5-6-13(14)17-26-19(29)31-27-17)30-9-16-15(8-28)25-18(32-16)10-1-3-11(4-2-10)20(22,23)24/h1-8H,9H2,(H,26,27,29)/p+1
• InChIKey: VGEIHDUSYSEMHN-UHFFFAOYSA-O
• XLogP: 3.73
• TPSA: 94.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde?

The IUPAC name of 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde (CID 153043652) is 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde.

What is the SMILES notation for 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde?

The canonical SMILES for 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde is O=Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C2=NOC(=O)[NH2+]2)c(F)c1.

What is the InChIKey of 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde?

The InChIKey is VGEIHDUSYSEMHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H11F4N3O4S/c21-14-7-12(5-6-13(14)17-26-19(29)31-27-17)30-9-16-15(8-28)25-18(32-16)10-1-3-11(4-2-10)20(22,23)24/h1-8H,9H2,(H,26,27,29)/p+1.

What are the key properties of 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde?

5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 466.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-4-ium-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 153043652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).