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

C25H23NO4S2 — CID 4578569

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

3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4578569) has the molecular formula C25H23NO4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4578569
• Molecular Formula: C25H23NO4S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.11
• IUPAC Name: 3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(OCCOc2ccccc2C)c(C=C2SC(=S)N(Cc3ccco3)C2=O)c1
• InChI: InChI=1S/C25H23NO4S2/c1-17-9-10-22(30-13-12-29-21-8-4-3-6-18(21)2)19(14-17)15-23-24(27)26(25(31)32-23)16-20-7-5-11-28-20/h3-11,14-15H,12-13,16H2,1-2H3
• InChIKey: GYRMOTYXVAKUMM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 51.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.76
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-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4578569) is 3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(OCCOc2ccccc2C)c(C=C2SC(=S)N(Cc3ccco3)C2=O)c1.

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

The InChIKey is GYRMOTYXVAKUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S2/c1-17-9-10-22(30-13-12-29-21-8-4-3-6-18(21)2)19(14-17)15-23-24(27)26(25(31)32-23)16-20-7-5-11-28-20/h3-11,14-15H,12-13,16H2,1-2H3.

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

3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 465.60 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4578569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).