4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid

C30H28BrClN2O5S — CID 126097950

About 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid

4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126097950) has the molecular formula C30H28BrClN2O5S and a molecular weight of 643.99 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126097950
• Molecular Formula: C30H28BrClN2O5S
• Molecular Weight: 643.99 g/mol
• Exact Mass: 642.06
• IUPAC Name: 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H28BrClN2O5S/c1-4-38-25-13-21(24(31)15-26(25)39-17-19-5-7-20(8-6-19)29(36)37)14-27-28(35)34(16-18(2)3)30(40-27)33-23-11-9-22(32)10-12-23/h5-15,18H,4,16-17H2,1-3H3,(H,36,37)/b27-14-,33-30+
• InChIKey: RQWNONKGFZMJTK-SJZMGMJVSA-N
• XLogP: 8.04
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.99
LogP ≤ 5	8.04
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 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid (CID 126097950) is 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid?

The InChIKey is RQWNONKGFZMJTK-SJZMGMJVSA-N. The full InChI is InChI=1S/C30H28BrClN2O5S/c1-4-38-25-13-21(24(31)15-26(25)39-17-19-5-7-20(8-6-19)29(36)37)14-27-28(35)34(16-18(2)3)30(40-27)33-23-11-9-22(32)10-12-23/h5-15,18H,4,16-17H2,1-3H3,(H,36,37)/b27-14-,33-30+.

What are the key properties of 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid?

4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 643.99 g/mol, XLogP of 8.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126097950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).