2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide

C25H16ClF3N2O4S — CID 126280654

About 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide

2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 126280654) has the molecular formula C25H16ClF3N2O4S and a molecular weight of 532.93 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
• PubChem CID: 126280654
• Molecular Formula: C25H16ClF3N2O4S
• Molecular Weight: 532.93 g/mol
• Exact Mass: 532.05
• IUPAC Name: 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C25H16ClF3N2O4S/c26-18-5-2-6-19(28)17(18)13-35-16-4-1-3-14(9-16)10-22-24(33)31(25(34)36-22)12-23(32)30-21-8-7-15(27)11-20(21)29/h1-11H,12-13H2,(H,30,32)/b22-10+
• InChIKey: DPDQOQSKXFDRHW-LSHDLFTRSA-N
• XLogP: 6.01
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.93
LogP ≤ 5	6.01
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)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide (CID 126280654) is 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O)Nc1ccc(F)cc1F.

What is the InChIKey of 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide?

The InChIKey is DPDQOQSKXFDRHW-LSHDLFTRSA-N. The full InChI is InChI=1S/C25H16ClF3N2O4S/c26-18-5-2-6-19(28)17(18)13-35-16-4-1-3-14(9-16)10-22-24(33)31(25(34)36-22)12-23(32)30-21-8-7-15(27)11-20(21)29/h1-11H,12-13H2,(H,30,32)/b22-10+.

What are the key properties of 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide?

2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 532.93 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 126280654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).