5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one

C28H24F6N2O3S — CID 162603581

About 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one (PubChem CID 162603581) has the molecular formula C28H24F6N2O3S and a molecular weight of 582.57 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
• PubChem CID: 162603581
• Molecular Formula: C28H24F6N2O3S
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.14
• IUPAC Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
• SMILES: COc1cc(CC2S/C(=N/CCc3ccccc3)NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C28H24F6N2O3S/c1-38-23-13-18(14-24-25(37)36-26(40-24)35-12-11-17-5-3-2-4-6-17)7-10-22(23)39-16-19-8-9-20(27(29,30)31)15-21(19)28(32,33)34/h2-10,13,15,24H,11-12,14,16H2,1H3,(H,35,36,37)
• InChIKey: GGVPFJAKYRUCBV-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one (CID 162603581) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one is COc1cc(CC2S/C(=N/CCc3ccccc3)NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?

The InChIKey is GGVPFJAKYRUCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N2O3S/c1-38-23-13-18(14-24-25(37)36-26(40-24)35-12-11-17-5-3-2-4-6-17)7-10-22(23)39-16-19-8-9-20(27(29,30)31)15-21(19)28(32,33)34/h2-10,13,15,24H,11-12,14,16H2,1H3,(H,35,36,37).

What are the key properties of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one has a molecular weight of 582.57 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 162603581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).