3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid

C25H27NO6S — CID 43863630

About 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid

3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 43863630) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• PubChem CID: 43863630
• Molecular Formula: C25H27NO6S
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.16
• IUPAC Name: 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=O)N(c3ccc(C(C)CC)cc3)C2=O)ccc1OCCC(=O)O
• InChI: InChI=1S/C25H27NO6S/c1-4-16(3)18-7-9-19(10-8-18)26-24(29)22(33-25(26)30)15-17-6-11-20(21(14-17)31-5-2)32-13-12-23(27)28/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,27,28)/b22-15+
• InChIKey: AMCFOWIHHNEDQB-PXLXIMEGSA-N
• XLogP: 5.69
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The IUPAC name of 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (CID 43863630) is 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

What is the SMILES notation for 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The canonical SMILES for 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is CCOc1cc(/C=C2/SC(=O)N(c3ccc(C(C)CC)cc3)C2=O)ccc1OCCC(=O)O.

What is the InChIKey of 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The InChIKey is AMCFOWIHHNEDQB-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-4-16(3)18-7-9-19(10-8-18)26-24(29)22(33-25(26)30)15-17-6-11-20(21(14-17)31-5-2)32-13-12-23(27)28/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,27,28)/b22-15+.

What are the key properties of 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 469.56 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).