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

C27H22BrClN2O5S — CID 126172482

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

2-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126172482) has the molecular formula C27H22BrClN2O5S and a molecular weight of 601.91 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126172482
• Molecular Formula: C27H22BrClN2O5S
• Molecular Weight: 601.91 g/mol
• Exact Mass: 600.01
• IUPAC Name: 2-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C27H22BrClN2O5S/c1-16-7-9-19(10-8-16)30-24(32)14-31-26(33)23(37-27(31)34)13-17-11-20(28)25(22(12-17)35-2)36-15-18-5-3-4-6-21(18)29/h3-13H,14-15H2,1-2H3,(H,30,32)/b23-13+
• InChIKey: CQRZANNSIHGVBA-YDZHTSKRSA-N
• XLogP: 6.67
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.91
LogP ≤ 5	6.67
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-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 126172482) is 2-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is CQRZANNSIHGVBA-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H22BrClN2O5S/c1-16-7-9-19(10-8-16)30-24(32)14-31-26(33)23(37-27(31)34)13-17-11-20(28)25(22(12-17)35-2)36-15-18-5-3-4-6-21(18)29/h3-13H,14-15H2,1-2H3,(H,30,32)/b23-13+.

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

2-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 601.91 g/mol, XLogP of 6.67, 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-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126172482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).