2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

C29H23F2N3O3S — CID 126145130

About 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126145130) has the molecular formula C29H23F2N3O3S and a molecular weight of 531.58 g/mol. Its IUPAC name is 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126145130
• Molecular Formula: C29H23F2N3O3S
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cn(Cc3ccc(F)cc3)c12
• InChI: InChI=1S/C29H23F2N3O3S/c1-2-19-4-3-5-24-20(16-33(27(19)24)15-18-6-8-21(30)9-7-18)14-25-28(36)34(29(37)38-25)17-26(35)32-23-12-10-22(31)11-13-23/h3-14,16H,2,15,17H2,1H3,(H,32,35)/b25-14-
• InChIKey: IRSPZFBSTUIKTH-QFEZKATASA-N
• XLogP: 6.21
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	6.21
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-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 126145130) is 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]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-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cn(Cc3ccc(F)cc3)c12.

What is the InChIKey of 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is IRSPZFBSTUIKTH-QFEZKATASA-N. The full InChI is InChI=1S/C29H23F2N3O3S/c1-2-19-4-3-5-24-20(16-33(27(19)24)15-18-6-8-21(30)9-7-18)14-25-28(36)34(29(37)38-25)17-26(35)32-23-12-10-22(31)11-13-23/h3-14,16H,2,15,17H2,1H3,(H,32,35)/b25-14-.

What are the key properties of 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 531.58 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126145130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).