1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C18H12FN3O2S2 — CID 8674106

About 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 8674106) has the molecular formula C18H12FN3O2S2 and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 8674106
• Molecular Formula: C18H12FN3O2S2
• Molecular Weight: 385.45 g/mol
• Exact Mass: 385.04
• IUPAC Name: 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(Nc2cccc(F)c2)s1)c1cc2ccccc2o1
• InChI: InChI=1S/C18H12FN3O2S2/c19-12-5-3-6-13(9-12)20-17-21-22-18(26-17)25-10-14(23)16-8-11-4-1-2-7-15(11)24-16/h1-9H,10H2,(H,20,21)
• InChIKey: QKKUTGGOLFFGGR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.45
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 8674106) is 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(Nc2cccc(F)c2)s1)c1cc2ccccc2o1.

What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is QKKUTGGOLFFGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O2S2/c19-12-5-3-6-13(9-12)20-17-21-22-18(26-17)25-10-14(23)16-8-11-4-1-2-7-15(11)24-16/h1-9H,10H2,(H,20,21).

What are the key properties of 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 385.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 8674106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).