2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid

C25H28N2O6S — CID 43863019

About 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid

2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid (PubChem CID 43863019) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
• PubChem CID: 43863019
• Molecular Formula: C25H28N2O6S
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
• SMILES: CCC(Oc1ccc(/C=C2/SC(=O)N(c3ccc(N(CC)CC)cc3)C2=O)cc1OC)C(=O)O
• InChI: InChI=1S/C25H28N2O6S/c1-5-19(24(29)30)33-20-13-8-16(14-21(20)32-4)15-22-23(28)27(25(31)34-22)18-11-9-17(10-12-18)26(6-2)7-3/h8-15,19H,5-7H2,1-4H3,(H,29,30)/b22-15+
• InChIKey: IAETXTKMBAPYLF-PXLXIMEGSA-N
• XLogP: 5.02
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?

The IUPAC name of 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid (CID 43863019) is 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid.

What is the SMILES notation for 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?

The canonical SMILES for 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid is CCC(Oc1ccc(/C=C2/SC(=O)N(c3ccc(N(CC)CC)cc3)C2=O)cc1OC)C(=O)O.

What is the InChIKey of 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?

The InChIKey is IAETXTKMBAPYLF-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-5-19(24(29)30)33-20-13-8-16(14-21(20)32-4)15-22-23(28)27(25(31)34-22)18-11-9-17(10-12-18)26(6-2)7-3/h8-15,19H,5-7H2,1-4H3,(H,29,30)/b22-15+.

What are the key properties of 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?

2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid has a molecular weight of 484.57 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 43863019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).