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

C27H21BrCl2N2O5S — CID 126162202

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

2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 126162202) has the molecular formula C27H21BrCl2N2O5S and a molecular weight of 636.35 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 126162202
• Molecular Formula: C27H21BrCl2N2O5S
• Molecular Weight: 636.35 g/mol
• Exact Mass: 633.97
• IUPAC Name: 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H21BrCl2N2O5S/c1-15-5-3-4-6-21(15)31-24(33)13-32-26(34)23(38-27(32)35)11-16-9-19(28)25(22(10-16)36-2)37-14-17-7-8-18(29)12-20(17)30/h3-12H,13-14H2,1-2H3,(H,31,33)/b23-11+
• InChIKey: RYKARCXSIHRBAR-FOKLQQMPSA-N
• XLogP: 7.33
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.35
LogP ≤ 5	7.33
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-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (CID 126162202) is 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is RYKARCXSIHRBAR-FOKLQQMPSA-N. The full InChI is InChI=1S/C27H21BrCl2N2O5S/c1-15-5-3-4-6-21(15)31-24(33)13-32-26(34)23(38-27(32)35)11-16-9-19(28)25(22(10-16)36-2)37-14-17-7-8-18(29)12-20(17)30/h3-12H,13-14H2,1-2H3,(H,31,33)/b23-11+.

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

2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 636.35 g/mol, XLogP of 7.33, 8 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-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126162202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).