5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

C26H24N2O6S — CID 135495994

About 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 135495994) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 135495994
• Molecular Formula: C26H24N2O6S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.14
• IUPAC Name: 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
• SMILES: CCOc1cc(C=C2S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C26H24N2O6S/c1-3-16-5-8-18(9-6-16)27-26-28-24(29)23(35-26)14-17-7-11-20(22(13-17)32-4-2)33-15-19-10-12-21(34-19)25(30)31/h5-14H,3-4,15H2,1-2H3,(H,30,31)(H,27,28,29)
• InChIKey: JWTIWQNMNFOUDY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 110.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 135495994) is 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is CCOc1cc(C=C2S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)o1.

What is the InChIKey of 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The InChIKey is JWTIWQNMNFOUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-3-16-5-8-18(9-6-16)27-26-28-24(29)23(35-26)14-17-7-11-20(22(13-17)32-4-2)33-15-19-10-12-21(34-19)25(30)31/h5-14H,3-4,15H2,1-2H3,(H,30,31)(H,27,28,29).

What are the key properties of 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 492.55 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 135495994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).