2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

C23H17Cl2N3O3S2 — CID 1382849

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

2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 1382849) has the molecular formula C23H17Cl2N3O3S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is 2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 1382849
• Molecular Formula: C23H17Cl2N3O3S2
• Molecular Weight: 518.45 g/mol
• Exact Mass: 517.01
• IUPAC Name: 2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1ccc(Cc2cnc(NC(=O)CN3C(=O)SC(=Cc4c(Cl)cccc4Cl)C3=O)s2)cc1
• InChI: InChI=1S/C23H17Cl2N3O3S2/c1-13-5-7-14(8-6-13)9-15-11-26-22(32-15)27-20(29)12-28-21(30)19(33-23(28)31)10-16-17(24)3-2-4-18(16)25/h2-8,10-11H,9,12H2,1H3,(H,26,27,29)
• InChIKey: IEMQLERXCDLBOK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	6.02
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-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 1382849) is 2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is Cc1ccc(Cc2cnc(NC(=O)CN3C(=O)SC(=Cc4c(Cl)cccc4Cl)C3=O)s2)cc1.

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

The InChIKey is IEMQLERXCDLBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S2/c1-13-5-7-14(8-6-13)9-15-11-26-22(32-15)27-20(29)12-28-21(30)19(33-23(28)31)10-16-17(24)3-2-4-18(16)25/h2-8,10-11H,9,12H2,1H3,(H,26,27,29).

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

2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 518.45 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1382849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).