4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

C28H24N2O7S — CID 21228476

About 4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 21228476) has the molecular formula C28H24N2O7S and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 21228476
• Molecular Formula: C28H24N2O7S
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.13
• IUPAC Name: 4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)S/C1=N/c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H24N2O7S/c1-3-30-25(31)24(38-28(30)29-21-11-9-20(10-12-21)27(34)35)15-18-6-13-22(23(14-18)36-2)37-16-17-4-7-19(8-5-17)26(32)33/h4-15H,3,16H2,1-2H3,(H,32,33)(H,34,35)/b24-15-,29-28+
• InChIKey: VAEPPCJZZJHBIX-LERSRRNTSA-N
• XLogP: 5.29
• TPSA: 125.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	5.29
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 4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 21228476) is 4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)S/C1=N/c1ccc(C(=O)O)cc1.

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

The InChIKey is VAEPPCJZZJHBIX-LERSRRNTSA-N. The full InChI is InChI=1S/C28H24N2O7S/c1-3-30-25(31)24(38-28(30)29-21-11-9-20(10-12-21)27(34)35)15-18-6-13-22(23(14-18)36-2)37-16-17-4-7-19(8-5-17)26(32)33/h4-15H,3,16H2,1-2H3,(H,32,33)(H,34,35)/b24-15-,29-28+.

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

4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 532.57 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 21228476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).