2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

C26H18ClF2N3O5S — CID 126387508

About 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126387508) has the molecular formula C26H18ClF2N3O5S and a molecular weight of 557.96 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126387508
• Molecular Formula: C26H18ClF2N3O5S
• Molecular Weight: 557.96 g/mol
• Exact Mass: 557.06
• IUPAC Name: 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl)Nc1ccccc1F
• InChI: InChI=1S/C26H18ClF2N3O5S/c27-16-11-15(9-10-21(16)37-14-24(34)31-20-8-4-2-6-18(20)29)12-22-25(35)32(26(36)38-22)13-23(33)30-19-7-3-1-5-17(19)28/h1-12H,13-14H2,(H,30,33)(H,31,34)/b22-12-
• InChIKey: YOVBYLAPKAAVOU-UUYOSTAYSA-N
• XLogP: 5.31
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.96
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide (CID 126387508) is 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl)Nc1ccccc1F.

What is the InChIKey of 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?

The InChIKey is YOVBYLAPKAAVOU-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H18ClF2N3O5S/c27-16-11-15(9-10-21(16)37-14-24(34)31-20-8-4-2-6-18(20)29)12-22-25(35)32(26(36)38-22)13-23(33)30-19-7-3-1-5-17(19)28/h1-12H,13-14H2,(H,30,33)(H,31,34)/b22-12-.

What are the key properties of 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?

2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 557.96 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126387508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).