4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide

C22H19Cl3N2O4S2 — CID 4758207

About 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide

4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide (PubChem CID 4758207) has the molecular formula C22H19Cl3N2O4S2 and a molecular weight of 545.90 g/mol. Its IUPAC name is 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide.

Molecular Properties

• Compound Name: 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide
• PubChem CID: 4758207
• Molecular Formula: C22H19Cl3N2O4S2
• Molecular Weight: 545.90 g/mol
• Exact Mass: 543.99
• IUPAC Name: 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C22H19Cl3N2O4S2/c1-30-17-6-5-12(8-18(17)31-2)9-19-21(29)27(22(32)33-19)7-3-4-20(28)26-16-11-14(24)13(23)10-15(16)25/h5-6,8-11H,3-4,7H2,1-2H3,(H,26,28)
• InChIKey: SSIPUCKOMBNBMO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.90
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide?

The IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide (CID 4758207) is 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide.

What is the SMILES notation for 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide?

The canonical SMILES for 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide is COc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1OC.

What is the InChIKey of 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide?

The InChIKey is SSIPUCKOMBNBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N2O4S2/c1-30-17-6-5-12(8-18(17)31-2)9-19-21(29)27(22(32)33-19)7-3-4-20(28)26-16-11-14(24)13(23)10-15(16)25/h5-6,8-11H,3-4,7H2,1-2H3,(H,26,28).

What are the key properties of 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide?

4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide has a molecular weight of 545.90 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide is sourced from PubChem (CID 4758207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).