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

C25H21NO4S2 — CID 2278045

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

(5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2278045) has the molecular formula C25H21NO4S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2278045
• Molecular Formula: C25H21NO4S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.09
• IUPAC Name: (5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(OCCOc2cccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)c2)cc1
• InChI: InChI=1S/C25H21NO4S2/c1-28-20-10-12-21(13-11-20)29-14-15-30-22-9-5-6-18(16-22)17-23-24(27)26(25(31)32-23)19-7-3-2-4-8-19/h2-13,16-17H,14-15H2,1H3/b23-17+
• InChIKey: SIXPPWQQFPDYHF-HAVVHWLPSA-N
• XLogP: 5.56
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	5.56
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 (5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2278045) is (5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(OCCOc2cccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)c2)cc1.

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

The InChIKey is SIXPPWQQFPDYHF-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H21NO4S2/c1-28-20-10-12-21(13-11-20)29-14-15-30-22-9-5-6-18(16-22)17-23-24(27)26(25(31)32-23)19-7-3-2-4-8-19/h2-13,16-17H,14-15H2,1H3/b23-17+.

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

(5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 463.58 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2278045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).