3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

C24H21BrF3N3O3S — CID 174585907

About 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174585907) has the molecular formula C24H21BrF3N3O3S and a molecular weight of 568.42 g/mol. Its IUPAC name is 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
• PubChem CID: 174585907
• Molecular Formula: C24H21BrF3N3O3S
• Molecular Weight: 568.42 g/mol
• Exact Mass: 567.04
• IUPAC Name: 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
• SMILES: CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C2=NC(C=O)ON2)c(Br)c1
• InChI: InChI=1S/C24H21BrF3N3O3S/c1-2-3-4-19-20(35-23(29-19)14-5-7-15(8-6-14)24(26,27)28)13-33-16-9-10-17(18(25)11-16)22-30-21(12-32)34-31-22/h5-12,21H,2-4,13H2,1H3,(H,30,31)
• InChIKey: COKALLIKGJPWDB-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.42
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?

The IUPAC name of 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (CID 174585907) is 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

What is the SMILES notation for 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?

The canonical SMILES for 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C2=NC(C=O)ON2)c(Br)c1.

What is the InChIKey of 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?

The InChIKey is COKALLIKGJPWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF3N3O3S/c1-2-3-4-19-20(35-23(29-19)14-5-7-15(8-6-14)24(26,27)28)13-33-16-9-10-17(18(25)11-16)22-30-21(12-32)34-31-22/h5-12,21H,2-4,13H2,1H3,(H,30,31).

What are the key properties of 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?

3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 568.42 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174585907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).