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

C29H25BrN2O6S — CID 126231285

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126231285) has the molecular formula C29H25BrN2O6S and a molecular weight of 609.50 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126231285
• Molecular Formula: C29H25BrN2O6S
• Molecular Weight: 609.50 g/mol
• Exact Mass: 608.06
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br
• InChI: InChI=1S/C29H25BrN2O6S/c1-17-11-21(30)22(12-18(17)2)31-27(34)16-38-24-10-9-19(13-25(24)37-3)14-26-28(35)32(29(36)39-26)15-23(33)20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3,(H,31,34)/b26-14+
• InChIKey: ONSLOZSQOOAWNI-VULFUBBASA-N
• XLogP: 6.01
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.50
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
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 N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide (CID 126231285) is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br.

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

The InChIKey is ONSLOZSQOOAWNI-VULFUBBASA-N. The full InChI is InChI=1S/C29H25BrN2O6S/c1-17-11-21(30)22(12-18(17)2)31-27(34)16-38-24-10-9-19(13-25(24)37-3)14-26-28(35)32(29(36)39-26)15-23(33)20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3,(H,31,34)/b26-14+.

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 609.50 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126231285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).