N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C15H15F2N3OS4 — CID 18288419

About N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 18288419) has the molecular formula C15H15F2N3OS4 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 18288419
• Molecular Formula: C15H15F2N3OS4
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.01
• IUPAC Name: N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: C=C(C)CSc1nnc(SCC(=O)Nc2ccccc2SC(F)F)s1
• InChI: InChI=1S/C15H15F2N3OS4/c1-9(2)7-22-14-19-20-15(25-14)23-8-12(21)18-10-5-3-4-6-11(10)24-13(16)17/h3-6,13H,1,7-8H2,2H3,(H,18,21)
• InChIKey: JWECZECGGVVBCU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 18288419) is N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=C(C)CSc1nnc(SCC(=O)Nc2ccccc2SC(F)F)s1.

What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is JWECZECGGVVBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3OS4/c1-9(2)7-22-14-19-20-15(25-14)23-8-12(21)18-10-5-3-4-6-11(10)24-13(16)17/h3-6,13H,1,7-8H2,2H3,(H,18,21).

What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 419.57 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18288419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).