N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide

C28H24BrFN2O5S — CID 124663967

About N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide

N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 124663967) has the molecular formula C28H24BrFN2O5S and a molecular weight of 599.48 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 124663967
• Molecular Formula: C28H24BrFN2O5S
• Molecular Weight: 599.48 g/mol
• Exact Mass: 598.06
• IUPAC Name: N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C
• InChI: InChI=1S/C28H24BrFN2O5S/c1-16-17(2)22(10-9-21(16)29)31-26(33)15-37-23-11-6-19(12-24(23)36-3)13-25-27(34)32(28(35)38-25)14-18-4-7-20(30)8-5-18/h4-13H,14-15H2,1-3H3,(H,31,33)/b25-13+
• InChIKey: ZIFKWOQPNDGXGJ-DHRITJCHSA-N
• XLogP: 6.47
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 124663967) is N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

What is the SMILES notation for N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C.

What is the InChIKey of N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The InChIKey is ZIFKWOQPNDGXGJ-DHRITJCHSA-N. The full InChI is InChI=1S/C28H24BrFN2O5S/c1-16-17(2)22(10-9-21(16)29)31-26(33)15-37-23-11-6-19(12-24(23)36-3)13-25-27(34)32(28(35)38-25)14-18-4-7-20(30)8-5-18/h4-13H,14-15H2,1-3H3,(H,31,33)/b25-13+.

What are the key properties of N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 599.48 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 124663967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).