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

C25H16ClFN2O2S — CID 126194695

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

(5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126194695) has the molecular formula C25H16ClFN2O2S and a molecular weight of 462.93 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126194695
• Molecular Formula: C25H16ClFN2O2S
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.06
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H16ClFN2O2S/c26-18-9-11-19(12-10-18)29-24(30)23(32-25(29)31)13-17-15-28(22-8-4-2-6-20(17)22)14-16-5-1-3-7-21(16)27/h1-13,15H,14H2/b23-13+
• InChIKey: HPKXBZRJWOYGFY-YDZHTSKRSA-N
• XLogP: 6.72
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.93
LogP ≤ 5	6.72
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)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126194695) is (5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is HPKXBZRJWOYGFY-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H16ClFN2O2S/c26-18-9-11-19(12-10-18)29-24(30)23(32-25(29)31)13-17-15-28(22-8-4-2-6-20(17)22)14-16-5-1-3-7-21(16)27/h1-13,15H,14H2/b23-13+.

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

(5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 462.93 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126194695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).