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

C26H19ClFN3O5S — CID 126386308

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

2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (PubChem CID 126386308) has the molecular formula C26H19ClFN3O5S and a molecular weight of 539.97 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-phenylacetamide.

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-phenylacetamide
• PubChem CID: 126386308
• Molecular Formula: C26H19ClFN3O5S
• Molecular Weight: 539.97 g/mol
• Exact Mass: 539.07
• IUPAC Name: 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O)Nc1ccccc1
• InChI: InChI=1S/C26H19ClFN3O5S/c27-18-12-16(10-11-21(18)36-15-24(33)30-20-9-5-4-8-19(20)28)13-22-25(34)31(26(35)37-22)14-23(32)29-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,29,32)(H,30,33)/b22-13-
• InChIKey: NBZMYPSZSRTCOY-XKZIYDEJSA-N
• XLogP: 5.17
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.97
LogP ≤ 5	5.17
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-phenylacetamide?

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-phenylacetamide (CID 126386308) is 2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.

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-phenylacetamide?

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-phenylacetamide is O=C(CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O)Nc1ccccc1.

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-phenylacetamide?

The InChIKey is NBZMYPSZSRTCOY-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H19ClFN3O5S/c27-18-12-16(10-11-21(18)36-15-24(33)30-20-9-5-4-8-19(20)28)13-22-25(34)31(26(35)37-22)14-23(32)29-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,29,32)(H,30,33)/b22-13-.

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-phenylacetamide?

2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide has a molecular weight of 539.97 g/mol, XLogP of 5.17, 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-phenylacetamide is sourced from PubChem (CID 126386308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).