2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone

C22H18F2N2O3S — CID 2125900

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2125900) has the molecular formula C22H18F2N2O3S and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 2125900
• Molecular Formula: C22H18F2N2O3S
• Molecular Weight: 428.46 g/mol
• Exact Mass: 428.10
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C22H18F2N2O3S/c1-13-11-17(14(2)26(13)15-7-9-16(10-8-15)28-21(23)24)19(27)12-30-22-25-18-5-3-4-6-20(18)29-22/h3-11,21H,12H2,1-2H3
• InChIKey: WTCISMDZGKWNTJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 57.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.46
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 2125900) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is WTCISMDZGKWNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3S/c1-13-11-17(14(2)26(13)15-7-9-16(10-8-15)28-21(23)24)19(27)12-30-22-25-18-5-3-4-6-20(18)29-22/h3-11,21H,12H2,1-2H3.

What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 428.46 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2125900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).