N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide

C25H19F3N2O4S — CID 126201555

About N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126201555) has the molecular formula C25H19F3N2O4S and a molecular weight of 500.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126201555
• Molecular Formula: C25H19F3N2O4S
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.10
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C(F)(F)F)o3)C2=O)cc1C
• InChI: InChI=1S/C25H19F3N2O4S/c1-14-7-8-16(11-15(14)2)29-22(31)13-30-23(32)21(35-24(30)33)12-17-9-10-20(34-17)18-5-3-4-6-19(18)25(26,27)28/h3-12H,13H2,1-2H3,(H,29,31)/b21-12+
• InChIKey: OQQYZKUADWFWAZ-CIAFOILYSA-N
• XLogP: 6.26
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126201555) is N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C(F)(F)F)o3)C2=O)cc1C.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is OQQYZKUADWFWAZ-CIAFOILYSA-N. The full InChI is InChI=1S/C25H19F3N2O4S/c1-14-7-8-16(11-15(14)2)29-22(31)13-30-23(32)21(35-24(30)33)12-17-9-10-20(34-17)18-5-3-4-6-19(18)25(26,27)28/h3-12H,13H2,1-2H3,(H,29,31)/b21-12+.

What are the key properties of N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide?

N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 500.50 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126201555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).