2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide

C29H26ClFN2O5S — CID 124640764

About 2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide

2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 124640764) has the molecular formula C29H26ClFN2O5S and a molecular weight of 569.05 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 124640764
• Molecular Formula: C29H26ClFN2O5S
• Molecular Weight: 569.05 g/mol
• Exact Mass: 568.12
• IUPAC Name: 2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C29H26ClFN2O5S/c1-4-37-25-13-19(9-11-24(25)38-16-27(34)32-20-10-8-17(2)18(3)12-20)14-26-28(35)33(29(36)39-26)15-21-22(30)6-5-7-23(21)31/h5-14H,4,15-16H2,1-3H3,(H,32,34)/b26-14+
• InChIKey: ULTXFLVPQRIPKQ-VULFUBBASA-N
• XLogP: 6.75
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.05
LogP ≤ 5	6.75
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-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 124640764) is 2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

What is the InChIKey of 2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is ULTXFLVPQRIPKQ-VULFUBBASA-N. The full InChI is InChI=1S/C29H26ClFN2O5S/c1-4-37-25-13-19(9-11-24(25)38-16-27(34)32-20-10-8-17(2)18(3)12-20)14-26-28(35)33(29(36)39-26)15-21-22(30)6-5-7-23(21)31/h5-14H,4,15-16H2,1-3H3,(H,32,34)/b26-14+.

What are the key properties of 2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

2-[4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 569.05 g/mol, XLogP of 6.75, 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-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 124640764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).