2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide

C28H25BrN2O5S — CID 124666788

About 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide

2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 124666788) has the molecular formula C28H25BrN2O5S and a molecular weight of 581.49 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 124666788
• Molecular Formula: C28H25BrN2O5S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.07
• IUPAC Name: 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C28H25BrN2O5S/c1-3-35-24-14-20(9-12-23(24)36-17-26(32)30-22-6-4-5-18(2)13-22)15-25-27(33)31(28(34)37-25)16-19-7-10-21(29)11-8-19/h4-15H,3,16-17H2,1-2H3,(H,30,32)/b25-15+
• InChIKey: ZZIGOZSGRWMGQB-MFKUBSTISA-N
• XLogP: 6.41
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	6.41
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 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 124666788) is 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1.

What is the InChIKey of 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?

The InChIKey is ZZIGOZSGRWMGQB-MFKUBSTISA-N. The full InChI is InChI=1S/C28H25BrN2O5S/c1-3-35-24-14-20(9-12-23(24)36-17-26(32)30-22-6-4-5-18(2)13-22)15-25-27(33)31(28(34)37-25)16-19-7-10-21(29)11-8-19/h4-15H,3,16-17H2,1-2H3,(H,30,32)/b25-15+.

What are the key properties of 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?

2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 581.49 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 124666788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).