2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid

C28H26N2O5S — CID 6178970

About 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid

2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 6178970) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
• PubChem CID: 6178970
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
• SMILES: CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O
• InChI: InChI=1S/C28H26N2O5S/c1-3-34-24-15-21(11-14-23(24)35-18-26(31)32)16-25-27(33)30(17-20-7-5-4-6-8-20)28(36-25)29-22-12-9-19(2)10-13-22/h4-16H,3,17-18H2,1-2H3,(H,31,32)/b25-16-,29-28-
• InChIKey: XZQMIPVTDDAICD-TXOYAAFXSA-N
• XLogP: 5.66
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• 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	5.66
H-Bond Donors ≤ 5	1
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 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid (CID 6178970) is 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

The InChIKey is XZQMIPVTDDAICD-TXOYAAFXSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-3-34-24-15-21(11-14-23(24)35-18-26(31)32)16-25-27(33)30(17-20-7-5-4-6-8-20)28(36-25)29-22-12-9-19(2)10-13-22/h4-16H,3,17-18H2,1-2H3,(H,31,32)/b25-16-,29-28-.

What are the key properties of 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 502.59 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 6178970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).