4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

C26H21BrN2O5S — CID 137044081

About 4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 137044081) has the molecular formula C26H21BrN2O5S and a molecular weight of 553.43 g/mol. Its IUPAC name is 4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 137044081
• Molecular Formula: C26H21BrN2O5S
• Molecular Weight: 553.43 g/mol
• Exact Mass: 552.04
• IUPAC Name: 4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3C)NC2=O)ccc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H21BrN2O5S/c1-15-11-19(27)8-9-20(15)28-26-29-24(30)23(35-26)13-17-5-10-21(22(12-17)33-2)34-14-16-3-6-18(7-4-16)25(31)32/h3-13H,14H2,1-2H3,(H,31,32)(H,28,29,30)/b23-13+
• InChIKey: PCLGMFJADGNDFF-YDZHTSKRSA-N
• XLogP: 5.93
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.43
LogP ≤ 5	5.93
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-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 137044081) is 4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3C)NC2=O)ccc1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is PCLGMFJADGNDFF-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H21BrN2O5S/c1-15-11-19(27)8-9-20(15)28-26-29-24(30)23(35-26)13-17-5-10-21(22(12-17)33-2)34-14-16-3-6-18(7-4-16)25(31)32/h3-13H,14H2,1-2H3,(H,31,32)(H,28,29,30)/b23-13+.

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

4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 553.43 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 137044081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).