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

C20H16Cl2N2O3S — CID 126354548

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

2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 126354548) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
• PubChem CID: 126354548
• Molecular Formula: C20H16Cl2N2O3S
• Molecular Weight: 435.33 g/mol
• Exact Mass: 434.03
• IUPAC Name: 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
• SMILES: Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)c1
• InChI: InChI=1S/C20H16Cl2N2O3S/c1-11-6-12(2)8-13(7-11)23-18(25)10-24-19(26)17(28-20(24)27)9-14-15(21)4-3-5-16(14)22/h3-9H,10H2,1-2H3,(H,23,25)/b17-9+
• InChIKey: SICHPYMWOQNQRM-RQZCQDPDSA-N
• XLogP: 5.29
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.33
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide (CID 126354548) is 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)c1.

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

The InChIKey is SICHPYMWOQNQRM-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c1-11-6-12(2)8-13(7-11)23-18(25)10-24-19(26)17(28-20(24)27)9-14-15(21)4-3-5-16(14)22/h3-9H,10H2,1-2H3,(H,23,25)/b17-9+.

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

2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 435.33 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126354548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).