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

C27H21F2N5OS2 — CID 135468974

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

5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135468974) has the molecular formula C27H21F2N5OS2 and a molecular weight of 533.63 g/mol. Its IUPAC name is 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135468974
• Molecular Formula: C27H21F2N5OS2
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.12
• IUPAC Name: 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1NC(=NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)SC1Cc1ccc(SC(F)F)cc1
• InChI: InChI=1S/C27H21F2N5OS2/c28-26(29)36-22-13-11-18(12-14-22)15-23-25(35)31-27(37-23)32-30-16-20-17-34(21-9-5-2-6-10-21)33-24(20)19-7-3-1-4-8-19/h1-14,16-17,23,26H,15H2,(H,31,32,35)
• InChIKey: BURYFFRDICPOEP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 71.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135468974) is 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1NC(=NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)SC1Cc1ccc(SC(F)F)cc1.

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

The InChIKey is BURYFFRDICPOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5OS2/c28-26(29)36-22-13-11-18(12-14-22)15-23-25(35)31-27(37-23)32-30-16-20-17-34(21-9-5-2-6-10-21)33-24(20)19-7-3-1-4-8-19/h1-14,16-17,23,26H,15H2,(H,31,32,35).

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

5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 533.63 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135468974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).