3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H20FNO4S2 — CID 5188995

About 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5188995) has the molecular formula C25H20FNO4S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5188995
• Molecular Formula: C25H20FNO4S2
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.08
• IUPAC Name: 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(OCCOc2ccc(C=C3SC(=S)N(c4cccc(F)c4)C3=O)cc2)cc1
• InChI: InChI=1S/C25H20FNO4S2/c1-29-20-9-11-22(12-10-20)31-14-13-30-21-7-5-17(6-8-21)15-23-24(28)27(25(32)33-23)19-4-2-3-18(26)16-19/h2-12,15-16H,13-14H2,1H3
• InChIKey: LBZTWSQSZASEFD-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5188995) is 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(OCCOc2ccc(C=C3SC(=S)N(c4cccc(F)c4)C3=O)cc2)cc1.

What is the InChIKey of 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LBZTWSQSZASEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4S2/c1-29-20-9-11-22(12-10-20)31-14-13-30-21-7-5-17(6-8-21)15-23-24(28)27(25(32)33-23)19-4-2-3-18(26)16-19/h2-12,15-16H,13-14H2,1H3.

What are the key properties of 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 481.57 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5188995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).