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

C25H22N2O6S — CID 135464748

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

5-[[2-ethoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 135464748) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 5-[[2-ethoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-ethoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 135464748
• Molecular Formula: C25H22N2O6S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.12
• IUPAC Name: 5-[[2-ethoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
• SMILES: CCOc1cc(C=C2S/C(=N\c3ccccc3C)NC2=O)ccc1OCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C25H22N2O6S/c1-3-31-21-12-16(8-10-19(21)32-14-17-9-11-20(33-17)24(29)30)13-22-23(28)27-25(34-22)26-18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3,(H,29,30)(H,26,27,28)
• InChIKey: CIHMMNJNNRDHHI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 110.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	5.16
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-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[2-ethoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 135464748) is 5-[[2-ethoxy-4-[[2-(2-methylphenyl)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-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[2-ethoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is CCOc1cc(C=C2S/C(=N\c3ccccc3C)NC2=O)ccc1OCc1ccc(C(=O)O)o1.

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

The InChIKey is CIHMMNJNNRDHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-3-31-21-12-16(8-10-19(21)32-14-17-9-11-20(33-17)24(29)30)13-22-23(28)27-25(34-22)26-18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3,(H,29,30)(H,26,27,28).

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

5-[[2-ethoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 478.53 g/mol, XLogP of 5.16, 8 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-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 135464748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).