1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone

C20H15F2N3O2S2 — CID 110828718

About 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone (PubChem CID 110828718) has the molecular formula C20H15F2N3O2S2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
• PubChem CID: 110828718
• Molecular Formula: C20H15F2N3O2S2
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.06
• IUPAC Name: 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
• SMILES: Cc1c(C(=O)CNc2nnc(SCc3ccc(F)cc3)s2)oc2ccc(F)cc12
• InChI: InChI=1S/C20H15F2N3O2S2/c1-11-15-8-14(22)6-7-17(15)27-18(11)16(26)9-23-19-24-25-20(29-19)28-10-12-2-4-13(21)5-3-12/h2-8H,9-10H2,1H3,(H,23,24)
• InChIKey: CIOGKZDNYPAWGV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

The IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone (CID 110828718) is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone.

What is the SMILES notation for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

The canonical SMILES for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone is Cc1c(C(=O)CNc2nnc(SCc3ccc(F)cc3)s2)oc2ccc(F)cc12.

What is the InChIKey of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

The InChIKey is CIOGKZDNYPAWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O2S2/c1-11-15-8-14(22)6-7-17(15)27-18(11)16(26)9-23-19-24-25-20(29-19)28-10-12-2-4-13(21)5-3-12/h2-8H,9-10H2,1H3,(H,23,24).

What are the key properties of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone has a molecular weight of 431.49 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 110828718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).