2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide

C29H25BrCl2N2O5S — CID 126182474

About 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide

2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 126182474) has the molecular formula C29H25BrCl2N2O5S and a molecular weight of 664.41 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 126182474
• Molecular Formula: C29H25BrCl2N2O5S
• Molecular Weight: 664.41 g/mol
• Exact Mass: 662.00
• IUPAC Name: 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H25BrCl2N2O5S/c1-4-38-23-12-19(10-20(30)27(23)39-15-18-8-9-21(31)22(32)11-18)13-24-28(36)34(29(37)40-24)14-25(35)33-26-16(2)6-5-7-17(26)3/h5-13H,4,14-15H2,1-3H3,(H,33,35)/b24-13+
• InChIKey: YNKJQGBUYOIRTN-ZMOGYAJESA-N
• XLogP: 8.03
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.41
LogP ≤ 5	8.03
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-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (CID 126182474) is 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is YNKJQGBUYOIRTN-ZMOGYAJESA-N. The full InChI is InChI=1S/C29H25BrCl2N2O5S/c1-4-38-23-12-19(10-20(30)27(23)39-15-18-8-9-21(31)22(32)11-18)13-24-28(36)34(29(37)40-24)14-25(35)33-26-16(2)6-5-7-17(26)3/h5-13H,4,14-15H2,1-3H3,(H,33,35)/b24-13+.

What are the key properties of 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 664.41 g/mol, XLogP of 8.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 126182474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).