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

C28H26N2O5S — CID 137060762

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

4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 137060762) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 137060762
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: 4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H26N2O5S/c1-3-18-7-12-22(13-8-18)29-28-30-26(31)25(36-28)16-20-9-14-23(24(15-20)34-4-2)35-17-19-5-10-21(11-6-19)27(32)33/h5-16H,3-4,17H2,1-2H3,(H,32,33)(H,29,30,31)/b25-16-
• InChIKey: AUEJROPRUMNQSX-XYGWBWBKSA-N
• XLogP: 5.82
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 137060762) is 4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is AUEJROPRUMNQSX-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-3-18-7-12-22(13-8-18)29-28-30-26(31)25(36-28)16-20-9-14-23(24(15-20)34-4-2)35-17-19-5-10-21(11-6-19)27(32)33/h5-16H,3-4,17H2,1-2H3,(H,32,33)(H,29,30,31)/b25-16-.

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

4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 502.59 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 137060762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).