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

C24H17F3N2O4S2 — CID 126179534

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

2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 126179534) has the molecular formula C24H17F3N2O4S2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 126179534
• Molecular Formula: C24H17F3N2O4S2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.06
• IUPAC Name: 2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)c1
• InChI: InChI=1S/C24H17F3N2O4S2/c1-34-18-7-3-6-16(11-18)28-21(30)13-29-22(31)20(35-23(29)32)12-17-8-9-19(33-17)14-4-2-5-15(10-14)24(25,26)27/h2-12H,13H2,1H3,(H,28,30)/b20-12+
• InChIKey: HYRMTIPTVLXJCQ-UDWIEESQSA-N
• XLogP: 6.36
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of 2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 126179534) is 2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)c1.

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

The InChIKey is HYRMTIPTVLXJCQ-UDWIEESQSA-N. The full InChI is InChI=1S/C24H17F3N2O4S2/c1-34-18-7-3-6-16(11-18)28-21(30)13-29-22(31)20(35-23(29)32)12-17-8-9-19(33-17)14-4-2-5-15(10-14)24(25,26)27/h2-12H,13H2,1H3,(H,28,30)/b20-12+.

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

2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 518.54 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 126179534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).