4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C28H25BrN2O6S — CID 126244521

About 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126244521) has the molecular formula C28H25BrN2O6S and a molecular weight of 597.49 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126244521
• Molecular Formula: C28H25BrN2O6S
• Molecular Weight: 597.49 g/mol
• Exact Mass: 596.06
• IUPAC Name: 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C28H25BrN2O6S/c1-4-31-26(32)24(38-28(31)30-20-9-11-21(35-2)12-10-20)15-18-13-22(29)25(23(14-18)36-3)37-16-17-5-7-19(8-6-17)27(33)34/h5-15H,4,16H2,1-3H3,(H,33,34)/b24-15+,30-28-
• InChIKey: WYZQTTMOJMOJRJ-WDHOPVFISA-N
• XLogP: 6.37
• TPSA: 97.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.49
LogP ≤ 5	6.37
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-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126244521) is 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is WYZQTTMOJMOJRJ-WDHOPVFISA-N. The full InChI is InChI=1S/C28H25BrN2O6S/c1-4-31-26(32)24(38-28(31)30-20-9-11-21(35-2)12-10-20)15-18-13-22(29)25(23(14-18)36-3)37-16-17-5-7-19(8-6-17)27(33)34/h5-15H,4,16H2,1-3H3,(H,33,34)/b24-15+,30-28-.

What are the key properties of 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 597.49 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126244521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).