2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

C28H21F2N3O4S — CID 126138942

About 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126138942) has the molecular formula C28H21F2N3O4S and a molecular weight of 533.56 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126138942
• Molecular Formula: C28H21F2N3O4S
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.12
• IUPAC Name: 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C1=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H21F2N3O4S/c29-19-9-11-20(12-10-19)31-26(34)17-33-27(35)25(38-28(33)36)15-18-16-32(23-7-3-1-5-21(18)23)13-14-37-24-8-4-2-6-22(24)30/h1-12,15-16H,13-14,17H2,(H,31,34)/b25-15-
• InChIKey: JPVSDNMEPXLYKF-MYYYXRDXSA-N
• XLogP: 5.67
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 126138942) is 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C1=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is JPVSDNMEPXLYKF-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H21F2N3O4S/c29-19-9-11-20(12-10-19)31-26(34)17-33-27(35)25(38-28(33)36)15-18-16-32(23-7-3-1-5-21(18)23)13-14-37-24-8-4-2-6-22(24)30/h1-12,15-16H,13-14,17H2,(H,31,34)/b25-15-.

What are the key properties of 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 533.56 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126138942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).