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

C27H22F3N3O5S — CID 126207243

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

2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide (PubChem CID 126207243) has the molecular formula C27H22F3N3O5S and a molecular weight of 557.55 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-(2-morpholin-4-ylphenyl)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-(2-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126207243
• Molecular Formula: C27H22F3N3O5S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.12
• IUPAC Name: 2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)Nc1ccccc1N1CCOCC1
• InChI: InChI=1S/C27H22F3N3O5S/c28-27(29,30)18-5-3-4-17(14-18)22-9-8-19(38-22)15-23-25(35)33(26(36)39-23)16-24(34)31-20-6-1-2-7-21(20)32-10-12-37-13-11-32/h1-9,14-15H,10-13,16H2,(H,31,34)/b23-15+
• InChIKey: NCZQAMRMVLDDLF-HZHRSRAPSA-N
• XLogP: 5.48
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-morpholin-4-ylphenyl)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-(2-morpholin-4-ylphenyl)acetamide (CID 126207243) is 2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)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-(2-morpholin-4-ylphenyl)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-(2-morpholin-4-ylphenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)Nc1ccccc1N1CCOCC1.

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-(2-morpholin-4-ylphenyl)acetamide?

The InChIKey is NCZQAMRMVLDDLF-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H22F3N3O5S/c28-27(29,30)18-5-3-4-17(14-18)22-9-8-19(38-22)15-23-25(35)33(26(36)39-23)16-24(34)31-20-6-1-2-7-21(20)32-10-12-37-13-11-32/h1-9,14-15H,10-13,16H2,(H,31,34)/b23-15+.

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-(2-morpholin-4-ylphenyl)acetamide?

2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide has a molecular weight of 557.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126207243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).