N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide

C22H21F6N3OS — CID 87366373

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide (PubChem CID 87366373) has the molecular formula C22H21F6N3OS and a molecular weight of 489.49 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide
• PubChem CID: 87366373
• Molecular Formula: C22H21F6N3OS
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.13
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide
• SMILES: CN1/C(=N/CCc2ccccc2)SCC1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H21F6N3OS/c1-31-18(13-33-20(31)29-8-7-14-5-3-2-4-6-14)12-19(32)30-17-10-15(21(23,24)25)9-16(11-17)22(26,27)28/h2-6,9-11,18H,7-8,12-13H2,1H3,(H,30,32)/b29-20-
• InChIKey: RZZGGSVWQDYCSE-BRPDVVIDSA-N
• XLogP: 5.70
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide (CID 87366373) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide.

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

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide is CN1/C(=N/CCc2ccccc2)SCC1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide?

The InChIKey is RZZGGSVWQDYCSE-BRPDVVIDSA-N. The full InChI is InChI=1S/C22H21F6N3OS/c1-31-18(13-33-20(31)29-8-7-14-5-3-2-4-6-14)12-19(32)30-17-10-15(21(23,24)25)9-16(11-17)22(26,27)28/h2-6,9-11,18H,7-8,12-13H2,1H3,(H,30,32)/b29-20-.

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

N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide has a molecular weight of 489.49 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide is sourced from PubChem (CID 87366373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).