5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione

C26H23F4N3O3S — CID 76814511

About 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione

5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 76814511) has the molecular formula C26H23F4N3O3S and a molecular weight of 533.55 g/mol. Its IUPAC name is 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 76814511
• Molecular Formula: C26H23F4N3O3S
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.14
• IUPAC Name: 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc3c(ccn3Cc3ccc(F)cc3C(F)(F)F)c2)C(=O)N1CCN1CCOCC1
• InChI: InChI=1S/C26H23F4N3O3S/c27-20-3-2-19(21(15-20)26(28,29)30)16-32-6-5-18-13-17(1-4-22(18)32)14-23-24(34)33(25(35)37-23)8-7-31-9-11-36-12-10-31/h1-6,13-15H,7-12,16H2
• InChIKey: NPUAIAQEPKSADI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 54.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
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 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione (CID 76814511) is 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(ccn3Cc3ccc(F)cc3C(F)(F)F)c2)C(=O)N1CCN1CCOCC1.

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

The InChIKey is NPUAIAQEPKSADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O3S/c27-20-3-2-19(21(15-20)26(28,29)30)16-32-6-5-18-13-17(1-4-22(18)32)14-23-24(34)33(25(35)37-23)8-7-31-9-11-36-12-10-31/h1-6,13-15H,7-12,16H2.

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

5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 533.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).