4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

C26H20BrClN2O5S — CID 137074962

About 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 137074962) has the molecular formula C26H20BrClN2O5S and a molecular weight of 587.88 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
• PubChem CID: 137074962
• Molecular Formula: C26H20BrClN2O5S
• Molecular Weight: 587.88 g/mol
• Exact Mass: 586.00
• IUPAC Name: 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H20BrClN2O5S/c1-2-34-21-12-16(11-20(27)23(21)35-14-15-3-5-17(6-4-15)25(32)33)13-22-24(31)30-26(36-22)29-19-9-7-18(28)8-10-19/h3-13H,2,14H2,1H3,(H,32,33)(H,29,30,31)/b22-13-
• InChIKey: UDQDUCIEJMGYBM-XKZIYDEJSA-N
• XLogP: 6.67
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.88
LogP ≤ 5	6.67
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-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 137074962) is 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The InChIKey is UDQDUCIEJMGYBM-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H20BrClN2O5S/c1-2-34-21-12-16(11-20(27)23(21)35-14-15-3-5-17(6-4-15)25(32)33)13-22-24(31)30-26(36-22)29-19-9-7-18(28)8-10-19/h3-13H,2,14H2,1H3,(H,32,33)(H,29,30,31)/b22-13-.

What are the key properties of 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 587.88 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 137074962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).