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

C28H23ClN2O6S — CID 21227678

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

4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 21227678) has the molecular formula C28H23ClN2O6S and a molecular weight of 551.02 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 21227678
• Molecular Formula: C28H23ClN2O6S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.10
• IUPAC Name: 4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C28H23ClN2O6S/c1-3-36-27(35)20-9-11-21(12-10-20)30-28-31(2)25(32)24(38-28)15-18-6-13-23(22(29)14-18)37-16-17-4-7-19(8-5-17)26(33)34/h4-15H,3,16H2,1-2H3,(H,33,34)/b24-15-,30-28+
• InChIKey: GIEUFLLPKXMXRM-CCWWSCKISA-N
• XLogP: 6.03
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 21227678) is 4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C(=O)N2C)cc1.

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

The InChIKey is GIEUFLLPKXMXRM-CCWWSCKISA-N. The full InChI is InChI=1S/C28H23ClN2O6S/c1-3-36-27(35)20-9-11-21(12-10-20)30-28-31(2)25(32)24(38-28)15-18-6-13-23(22(29)14-18)37-16-17-4-7-19(8-5-17)26(33)34/h4-15H,3,16H2,1-2H3,(H,33,34)/b24-15-,30-28+.

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

4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 551.02 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 21227678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).