6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide

C25H25F3N2O4S2 — CID 4759188

About 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide

6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide (PubChem CID 4759188) has the molecular formula C25H25F3N2O4S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide
• PubChem CID: 4759188
• Molecular Formula: C25H25F3N2O4S2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.12
• IUPAC Name: 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1OC
• InChI: InChI=1S/C25H25F3N2O4S2/c1-33-19-11-10-16(13-20(19)34-2)14-21-23(32)30(24(35)36-21)12-5-3-4-9-22(31)29-18-8-6-7-17(15-18)25(26,27)28/h6-8,10-11,13-15H,3-5,9,12H2,1-2H3,(H,29,31)
• InChIKey: IWQCTIKCBHSWFO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	6.12
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': 'Aliphatic_long_chain', '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 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide?

The IUPAC name of 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide (CID 4759188) is 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide.

What is the SMILES notation for 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide?

The canonical SMILES for 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1OC.

What is the InChIKey of 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide?

The InChIKey is IWQCTIKCBHSWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4S2/c1-33-19-11-10-16(13-20(19)34-2)14-21-23(32)30(24(35)36-21)12-5-3-4-9-22(31)29-18-8-6-7-17(15-18)25(26,27)28/h6-8,10-11,13-15H,3-5,9,12H2,1-2H3,(H,29,31).

What are the key properties of 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide?

6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide has a molecular weight of 538.61 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide is sourced from PubChem (CID 4759188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).