1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one

C23H23BrFNO2S — CID 158083417

About 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one

1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one (PubChem CID 158083417) has the molecular formula C23H23BrFNO2S and a molecular weight of 476.41 g/mol. Its IUPAC name is 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one.

Molecular Properties

• Compound Name: 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one
• PubChem CID: 158083417
• Molecular Formula: C23H23BrFNO2S
• Molecular Weight: 476.41 g/mol
• Exact Mass: 475.06
• IUPAC Name: 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one
• SMILES: Cc1oc(-c2ccc(CBr)cc2)nc1CSCC(=O)CCCc1ccc(F)cc1
• InChI: InChI=1S/C23H23BrFNO2S/c1-16-22(26-23(28-16)19-9-5-18(13-24)6-10-19)15-29-14-21(27)4-2-3-17-7-11-20(25)12-8-17/h5-12H,2-4,13-15H2,1H3
• InChIKey: LXQMCPYCIOSGLG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 43.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one?

The IUPAC name of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one (CID 158083417) is 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one.

What is the SMILES notation for 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one?

The canonical SMILES for 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one is Cc1oc(-c2ccc(CBr)cc2)nc1CSCC(=O)CCCc1ccc(F)cc1.

What is the InChIKey of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one?

The InChIKey is LXQMCPYCIOSGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFNO2S/c1-16-22(26-23(28-16)19-9-5-18(13-24)6-10-19)15-29-14-21(27)4-2-3-17-7-11-20(25)12-8-17/h5-12H,2-4,13-15H2,1H3.

What are the key properties of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one?

1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one has a molecular weight of 476.41 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one is sourced from PubChem (CID 158083417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).