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

C26H23NO4S2 — CID 3479395

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

3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3479395) has the molecular formula C26H23NO4S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3479395
• Molecular Formula: C26H23NO4S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.11
• IUPAC Name: 3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1N1C(=O)C(=Cc2cccc(OCCOc3ccccc3C)c2)SC1=S
• InChI: InChI=1S/C26H23NO4S2/c1-18-8-3-5-12-22(18)31-15-14-30-20-10-7-9-19(16-20)17-24-25(28)27(26(32)33-24)21-11-4-6-13-23(21)29-2/h3-13,16-17H,14-15H2,1-2H3
• InChIKey: PHBLSDSMRBVZKL-UHFFFAOYSA-N
• XLogP: 5.87
• 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	477.61
LogP ≤ 5	5.87
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-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3479395) is 3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1N1C(=O)C(=Cc2cccc(OCCOc3ccccc3C)c2)SC1=S.

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

The InChIKey is PHBLSDSMRBVZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S2/c1-18-8-3-5-12-22(18)31-15-14-30-20-10-7-9-19(16-20)17-24-25(28)27(26(32)33-24)21-11-4-6-13-23(21)29-2/h3-13,16-17H,14-15H2,1-2H3.

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

3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.61 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3479395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).