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

C23H14F3IN2O4S — CID 126348180

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

2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (PubChem CID 126348180) has the molecular formula C23H14F3IN2O4S and a molecular weight of 598.34 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-iodophenyl)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-iodophenyl)acetamide
• PubChem CID: 126348180
• Molecular Formula: C23H14F3IN2O4S
• Molecular Weight: 598.34 g/mol
• Exact Mass: 597.97
• IUPAC Name: 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O)Nc1ccc(I)cc1
• InChI: InChI=1S/C23H14F3IN2O4S/c24-23(25,26)17-4-2-1-3-16(17)18-10-9-15(33-18)11-19-21(31)29(22(32)34-19)12-20(30)28-14-7-5-13(27)6-8-14/h1-11H,12H2,(H,28,30)/b19-11+
• InChIKey: CDZINFVQPVEYTM-YBFXNURJSA-N
• XLogP: 6.24
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.34
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodophenyl)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-iodophenyl)acetamide (CID 126348180) is 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)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-iodophenyl)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-iodophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O)Nc1ccc(I)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-iodophenyl)acetamide?

The InChIKey is CDZINFVQPVEYTM-YBFXNURJSA-N. The full InChI is InChI=1S/C23H14F3IN2O4S/c24-23(25,26)17-4-2-1-3-16(17)18-10-9-15(33-18)11-19-21(31)29(22(32)34-19)12-20(30)28-14-7-5-13(27)6-8-14/h1-11H,12H2,(H,28,30)/b19-11+.

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-iodophenyl)acetamide?

2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 598.34 g/mol, XLogP of 6.24, 5 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-iodophenyl)acetamide is sourced from PubChem (CID 126348180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).