5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H27NO4S2 — CID 2891411

About 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2891411) has the molecular formula C24H27NO4S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2891411
• Molecular Formula: C24H27NO4S2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.14
• IUPAC Name: 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC(C)c1ccc(OCCOc2ccc(C=C3SC(=S)N(C)C3=O)cc2OC)cc1
• InChI: InChI=1S/C24H27NO4S2/c1-5-16(2)18-7-9-19(10-8-18)28-12-13-29-20-11-6-17(14-21(20)27-4)15-22-23(26)25(3)24(30)31-22/h6-11,14-16H,5,12-13H2,1-4H3
• InChIKey: XESILPIOOHAHMN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.50
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 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2891411) is 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)c1ccc(OCCOc2ccc(C=C3SC(=S)N(C)C3=O)cc2OC)cc1.

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

The InChIKey is XESILPIOOHAHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S2/c1-5-16(2)18-7-9-19(10-8-18)28-12-13-29-20-11-6-17(14-21(20)27-4)15-22-23(26)25(3)24(30)31-22/h6-11,14-16H,5,12-13H2,1-4H3.

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

5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2891411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).