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

C23H23BrN2O5S — CID 126212041

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126212041) has the molecular formula C23H23BrN2O5S and a molecular weight of 519.42 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126212041
• Molecular Formula: C23H23BrN2O5S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.05
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cc(C)c(C)cc3Br)cc2)C1=O
• InChI: InChI=1S/C23H23BrN2O5S/c1-14-10-18(24)19(11-15(14)2)25-21(27)13-31-17-6-4-16(5-7-17)12-20-22(28)26(8-9-30-3)23(29)32-20/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,27)/b20-12+
• InChIKey: FZQAZXUODDAXBY-UDWIEESQSA-N
• XLogP: 4.77
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	4.77
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-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126212041) is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cc(C)c(C)cc3Br)cc2)C1=O.

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

The InChIKey is FZQAZXUODDAXBY-UDWIEESQSA-N. The full InChI is InChI=1S/C23H23BrN2O5S/c1-14-10-18(24)19(11-15(14)2)25-21(27)13-31-17-6-4-16(5-7-17)12-20-22(28)26(8-9-30-3)23(29)32-20/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,27)/b20-12+.

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 519.42 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126212041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).