(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C25H17FN2O2S — CID 126227139

About (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 126227139) has the molecular formula C25H17FN2O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126227139
• Molecular Formula: C25H17FN2O2S
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.10
• IUPAC Name: (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C25H17FN2O2S/c26-20-6-4-5-18(14-20)16-27-12-11-19-13-17(9-10-22(19)27)15-23-24(29)28(25(30)31-23)21-7-2-1-3-8-21/h1-15H,16H2/b23-15+
• InChIKey: ICPJLWDTIUVNAW-HZHRSRAPSA-N
• XLogP: 6.07
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 126227139) is (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1c1ccccc1.

What is the InChIKey of (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The InChIKey is ICPJLWDTIUVNAW-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H17FN2O2S/c26-20-6-4-5-18(14-20)16-27-12-11-19-13-17(9-10-22(19)27)15-23-24(29)28(25(30)31-23)21-7-2-1-3-8-21/h1-15H,16H2/b23-15+.

What are the key properties of (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 428.49 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126227139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).