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

C29H26N2O6S — CID 126224008

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

N-(3,4-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126224008) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126224008
• Molecular Formula: C29H26N2O6S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.15
• IUPAC Name: N-(3,4-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)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C29H26N2O6S/c1-18-9-11-22(13-19(18)2)30-27(33)17-37-24-12-10-20(14-25(24)36-3)15-26-28(34)31(29(35)38-26)16-23(32)21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3,(H,30,33)/b26-15+
• InChIKey: BVGHPEBAUPEZHM-CVKSISIWSA-N
• XLogP: 5.25
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.25
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-(3,4-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide (CID 126224008) is N-(3,4-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-(3,4-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide?

The canonical SMILES for N-(3,4-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)Nc1ccc(C)c(C)c1.

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

The InChIKey is BVGHPEBAUPEZHM-CVKSISIWSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-18-9-11-22(13-19(18)2)30-27(33)17-37-24-12-10-20(14-25(24)36-3)15-26-28(34)31(29(35)38-26)16-23(32)21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3,(H,30,33)/b26-15+.

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

N-(3,4-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 530.60 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126224008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).