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

C26H23NO5S2 — CID 3999139

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

5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3999139) has the molecular formula C26H23NO5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3999139
• Molecular Formula: C26H23NO5S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.10
• IUPAC Name: 5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1OCCOc1ccc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C26H23NO5S2/c1-29-20-10-6-7-11-21(20)31-14-15-32-22-13-12-18(16-23(22)30-2)17-24-25(28)27(26(33)34-24)19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3
• InChIKey: CMKKKVDXDVLDNG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3999139) is 5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1OCCOc1ccc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1OC.

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

The InChIKey is CMKKKVDXDVLDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5S2/c1-29-20-10-6-7-11-21(20)31-14-15-32-22-13-12-18(16-23(22)30-2)17-24-25(28)27(26(33)34-24)19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3.

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

5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 493.61 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3999139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).