4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C28H23BrN2O7S — CID 126109722

About 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126109722) has the molecular formula C28H23BrN2O7S and a molecular weight of 611.47 g/mol. Its IUPAC name is 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126109722
• Molecular Formula: C28H23BrN2O7S
• Molecular Weight: 611.47 g/mol
• Exact Mass: 610.04
• IUPAC Name: 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCc3ccc(C(=O)O)cc3)C2=O)cc1
• InChI: InChI=1S/C28H23BrN2O7S/c1-2-37-22-10-8-21(9-11-22)30-25(32)15-31-26(33)24(39-28(31)36)14-19-13-20(29)7-12-23(19)38-16-17-3-5-18(6-4-17)27(34)35/h3-14H,2,15-16H2,1H3,(H,30,32)(H,34,35)/b24-14+
• InChIKey: GTYOVOMDJTWXCX-ZVHZXABRSA-N
• XLogP: 5.80
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.47
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126109722) is 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCc3ccc(C(=O)O)cc3)C2=O)cc1.

What is the InChIKey of 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is GTYOVOMDJTWXCX-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H23BrN2O7S/c1-2-37-22-10-8-21(9-11-22)30-25(32)15-31-26(33)24(39-28(31)36)14-19-13-20(29)7-12-23(19)38-16-17-3-5-18(6-4-17)27(34)35/h3-14H,2,15-16H2,1H3,(H,30,32)(H,34,35)/b24-14+.

What are the key properties of 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 611.47 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126109722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).