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

C24H18ClFN4OS2 — CID 2241420

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

2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2241420) has the molecular formula C24H18ClFN4OS2 and a molecular weight of 497.02 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 2241420
• Molecular Formula: C24H18ClFN4OS2
• Molecular Weight: 497.02 g/mol
• Exact Mass: 496.06
• IUPAC Name: 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)c(C)n1-c1ccccc1F
• InChI: InChI=1S/C24H18ClFN4OS2/c1-14-11-18(15(2)29(14)20-6-4-3-5-19(20)26)22(31)13-33-24-28-27-23-30(24)21(12-32-23)16-7-9-17(25)10-8-16/h3-12H,13H2,1-2H3
• InChIKey: FBMARSJLLNSVCL-UHFFFAOYSA-N
• XLogP: 6.63
• 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	497.02
LogP ≤ 5	6.63
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 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2241420) is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)c(C)n1-c1ccccc1F.

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

The InChIKey is FBMARSJLLNSVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4OS2/c1-14-11-18(15(2)29(14)20-6-4-3-5-19(20)26)22(31)13-33-24-28-27-23-30(24)21(12-32-23)16-7-9-17(25)10-8-16/h3-12H,13H2,1-2H3.

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

2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 497.02 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2241420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).