(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C24H21F3N4OS2 — CID 135675908

About (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135675908) has the molecular formula C24H21F3N4OS2 and a molecular weight of 502.59 g/mol. Its IUPAC name is (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135675908
• Molecular Formula: C24H21F3N4OS2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.11
• IUPAC Name: (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=N/N=C2\NC(=O)C(Cc3ccc(SC(F)F)cc3)S2)c(C)n1-c1ccccc1F
• InChI: InChI=1S/C24H21F3N4OS2/c1-14-11-17(15(2)31(14)20-6-4-3-5-19(20)25)13-28-30-24-29-22(32)21(34-24)12-16-7-9-18(10-8-16)33-23(26)27/h3-11,13,21,23H,12H2,1-2H3,(H,29,30,32)/b28-13+
• InChIKey: HEWZFYKWVFREAA-XODNFHPESA-N
• XLogP: 5.71
• TPSA: 58.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135675908) is (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1cc(/C=N/N=C2\NC(=O)C(Cc3ccc(SC(F)F)cc3)S2)c(C)n1-c1ccccc1F.

What is the InChIKey of (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is HEWZFYKWVFREAA-XODNFHPESA-N. The full InChI is InChI=1S/C24H21F3N4OS2/c1-14-11-17(15(2)31(14)20-6-4-3-5-19(20)25)13-28-30-24-29-22(32)21(34-24)12-16-7-9-18(10-8-16)33-23(26)27/h3-11,13,21,23H,12H2,1-2H3,(H,29,30,32)/b28-13+.

What are the key properties of (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 502.59 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135675908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).