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

C26H21F3N2O4S — CID 126351354

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

2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 126351354) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 126351354
• Molecular Formula: C26H21F3N2O4S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C(F)(F)F)o3)C2=O)cc1
• InChI: InChI=1S/C26H21F3N2O4S/c1-15(2)16-7-9-17(10-8-16)30-23(32)14-31-24(33)22(36-25(31)34)13-18-11-12-21(35-18)19-5-3-4-6-20(19)26(27,28)29/h3-13,15H,14H2,1-2H3,(H,30,32)/b22-13+
• InChIKey: LSWOQNZAEJVCRG-LPYMAVHISA-N
• XLogP: 6.76
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	6.76
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 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 126351354) is 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C(F)(F)F)o3)C2=O)cc1.

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

The InChIKey is LSWOQNZAEJVCRG-LPYMAVHISA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c1-15(2)16-7-9-17(10-8-16)30-23(32)14-31-24(33)22(36-25(31)34)13-18-11-12-21(35-18)19-5-3-4-6-20(19)26(27,28)29/h3-13,15H,14H2,1-2H3,(H,30,32)/b22-13+.

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

2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 514.53 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126351354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).