S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate

C28H22F4N2O3S — CID 118481119

About S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate

S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate (PubChem CID 118481119) has the molecular formula C28H22F4N2O3S and a molecular weight of 542.55 g/mol. Its IUPAC name is S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate.

Molecular Properties

• Compound Name: S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate
• PubChem CID: 118481119
• Molecular Formula: C28H22F4N2O3S
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.13
• IUPAC Name: S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate
• SMILES: CC(C)(CNC(=O)c1cccc(-c2cccc(SC(=O)C(F)(F)F)c2)c1)c1coc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C28H22F4N2O3S/c1-27(2,23-15-37-25(34-23)17-9-11-21(29)12-10-17)16-33-24(35)20-7-3-5-18(13-20)19-6-4-8-22(14-19)38-26(36)28(30,31)32/h3-15H,16H2,1-2H3,(H,33,35)
• InChIKey: YYICMTHREMYWOG-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate?

The IUPAC name of S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate (CID 118481119) is S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate.

What is the SMILES notation for S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate?

The canonical SMILES for S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate is CC(C)(CNC(=O)c1cccc(-c2cccc(SC(=O)C(F)(F)F)c2)c1)c1coc(-c2ccc(F)cc2)n1.

What is the InChIKey of S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate?

The InChIKey is YYICMTHREMYWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O3S/c1-27(2,23-15-37-25(34-23)17-9-11-21(29)12-10-17)16-33-24(35)20-7-3-5-18(13-20)19-6-4-8-22(14-19)38-26(36)28(30,31)32/h3-15H,16H2,1-2H3,(H,33,35).

What are the key properties of S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate?

S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate has a molecular weight of 542.55 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[3-[[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]carbamoyl]phenyl]phenyl] 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 118481119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).