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

C26H20Cl2N2O5S — CID 126171070

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

2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126171070) has the molecular formula C26H20Cl2N2O5S and a molecular weight of 543.43 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126171070
• Molecular Formula: C26H20Cl2N2O5S
• Molecular Weight: 543.43 g/mol
• Exact Mass: 542.05
• IUPAC Name: 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C26H20Cl2N2O5S/c1-34-20-10-6-19(7-11-20)29-24(31)14-30-25(32)23(36-26(30)33)12-16-2-8-21(9-3-16)35-15-17-4-5-18(27)13-22(17)28/h2-13H,14-15H2,1H3,(H,29,31)/b23-12+
• InChIKey: NWVUMTBPBJZBRW-FSJBWODESA-N
• XLogP: 6.26
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	6.26
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-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126171070) is 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc1.

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

The InChIKey is NWVUMTBPBJZBRW-FSJBWODESA-N. The full InChI is InChI=1S/C26H20Cl2N2O5S/c1-34-20-10-6-19(7-11-20)29-24(31)14-30-25(32)23(36-26(30)33)12-16-2-8-21(9-3-16)35-15-17-4-5-18(27)13-22(17)28/h2-13H,14-15H2,1H3,(H,29,31)/b23-12+.

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

2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 543.43 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126171070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).