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

C20H15Cl3N2O4S2 — CID 4758008

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

2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 4758008) has the molecular formula C20H15Cl3N2O4S2 and a molecular weight of 517.84 g/mol. Its IUPAC name is 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 4758008
• Molecular Formula: C20H15Cl3N2O4S2
• Molecular Weight: 517.84 g/mol
• Exact Mass: 515.95
• IUPAC Name: 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: COc1ccc(C=C2SC(=S)N(CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C20H15Cl3N2O4S2/c1-28-15-4-3-10(5-16(15)29-2)6-17-19(27)25(20(30)31-17)9-18(26)24-14-8-12(22)11(21)7-13(14)23/h3-8H,9H2,1-2H3,(H,24,26)
• InChIKey: BTQQEHUOIWYZDZ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.84
LogP ≤ 5	5.50
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 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)acetamide (CID 4758008) is 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)acetamide.

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

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

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

The InChIKey is BTQQEHUOIWYZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N2O4S2/c1-28-15-4-3-10(5-16(15)29-2)6-17-19(27)25(20(30)31-17)9-18(26)24-14-8-12(22)11(21)7-13(14)23/h3-8H,9H2,1-2H3,(H,24,26).

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

2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 517.84 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 4758008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).