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

C24H23F3N2O2S2 — CID 16630855

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

6-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide (PubChem CID 16630855) has the molecular formula C24H23F3N2O2S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 6-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide
• PubChem CID: 16630855
• Molecular Formula: C24H23F3N2O2S2
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.12
• IUPAC Name: 6-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide
• SMILES: Cc1ccccc1/C=C1\SC(=S)N(CCCCCC(=O)Nc2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C24H23F3N2O2S2/c1-16-8-4-5-9-17(16)14-20-22(31)29(23(32)33-20)13-6-2-3-12-21(30)28-19-11-7-10-18(15-19)24(25,26)27/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3,(H,28,30)/b20-14-
• InChIKey: MCHNKEQLWBOYFV-ZHZULCJRSA-N
• XLogP: 6.41
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 6-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide (CID 16630855) is 6-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide.

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

The canonical SMILES for 6-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide is Cc1ccccc1/C=C1\SC(=S)N(CCCCCC(=O)Nc2cccc(C(F)(F)F)c2)C1=O.

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

The InChIKey is MCHNKEQLWBOYFV-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H23F3N2O2S2/c1-16-8-4-5-9-17(16)14-20-22(31)29(23(32)33-20)13-6-2-3-12-21(30)28-19-11-7-10-18(15-19)24(25,26)27/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3,(H,28,30)/b20-14-.

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

6-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide has a molecular weight of 492.59 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide is sourced from PubChem (CID 16630855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).