4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C23H19FN2O4S2 — CID 72654829

About 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654829) has the molecular formula C23H19FN2O4S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72654829
• Molecular Formula: C23H19FN2O4S2
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.08
• IUPAC Name: 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: Cn1c(Oc2ccc(F)cc2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c2ccccc21
• InChI: InChI=1S/C23H19FN2O4S2/c1-25-18-6-3-2-5-16(18)17(22(25)30-15-10-8-14(24)9-11-15)13-19-21(29)26(23(31)32-19)12-4-7-20(27)28/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,27,28)
• InChIKey: HOKYZCMMNPTYKR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654829) is 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is Cn1c(Oc2ccc(F)cc2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c2ccccc21.

What is the InChIKey of 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is HOKYZCMMNPTYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S2/c1-25-18-6-3-2-5-16(18)17(22(25)30-15-10-8-14(24)9-11-15)13-19-21(29)26(23(31)32-19)12-4-7-20(27)28/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,27,28).

What are the key properties of 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 470.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).