1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone

C24H18F2N4OS2 — CID 1281726

About 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone

1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone (PubChem CID 1281726) has the molecular formula C24H18F2N4OS2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 1281726
• Molecular Formula: C24H18F2N4OS2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.09
• IUPAC Name: 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc3scc(-c4ccccc4)n23)c(C)n1-c1cc(F)ccc1F
• InChI: InChI=1S/C24H18F2N4OS2/c1-14-10-18(15(2)29(14)20-11-17(25)8-9-19(20)26)22(31)13-33-24-28-27-23-30(24)21(12-32-23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
• InChIKey: IOLZEQGCVCYBIR-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 52.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone (CID 1281726) is 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc3scc(-c4ccccc4)n23)c(C)n1-c1cc(F)ccc1F.

What is the InChIKey of 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?

The InChIKey is IOLZEQGCVCYBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4OS2/c1-14-10-18(15(2)29(14)20-11-17(25)8-9-19(20)26)22(31)13-33-24-28-27-23-30(24)21(12-32-23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.

What are the key properties of 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?

1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone has a molecular weight of 480.57 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1281726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).