2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide

C27H24F3N3O2S — CID 5108578

About 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide

2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide (PubChem CID 5108578) has the molecular formula C27H24F3N3O2S and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 5108578
• Molecular Formula: C27H24F3N3O2S
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.15
• IUPAC Name: 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide
• SMILES: O=C(CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)NCCc1ccccc1
• InChI: InChI=1S/C27H24F3N3O2S/c28-27(29,30)21-11-13-22(14-12-21)32-26-33(18-20-9-5-2-6-10-20)25(35)23(36-26)17-24(34)31-16-15-19-7-3-1-4-8-19/h1-14,23H,15-18H2,(H,31,34)/b32-26-
• InChIKey: SFXBTMQVVMAQBO-FSRJSHLRSA-N
• XLogP: 5.59
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide (CID 5108578) is 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide is O=C(CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)NCCc1ccccc1.

What is the InChIKey of 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is SFXBTMQVVMAQBO-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H24F3N3O2S/c28-27(29,30)21-11-13-22(14-12-21)32-26-33(18-20-9-5-2-6-10-20)25(35)23(36-26)17-24(34)31-16-15-19-7-3-1-4-8-19/h1-14,23H,15-18H2,(H,31,34)/b32-26-.

What are the key properties of 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide?

2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 511.57 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 5108578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).