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

C18H12FN3O2S2 — CID 2339904

IUPAC1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)c1cc2ccccc2o1
InChIInChI=1S/C18H12FN3O2S2/c19-12-6-2-3-7-13(12)20-17-21-22-18(26-17)25-10-14(23)16-9-11-5-1-4-8-15(11)24-16/h1-9H,10H2,(H,20,21)
InChIKeyGUVUZWJEJZEHCO-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.14
Rot. Bonds6

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

1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2339904) 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-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2339904
Molecular FormulaC18H12FN3O2S2
Molecular Weight385.45 g/mol
Exact Mass385.04
IUPAC Name1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)c1cc2ccccc2o1
InChIInChI=1S/C18H12FN3O2S2/c19-12-6-2-3-7-13(12)20-17-21-22-18(26-17)25-10-14(23)16-9-11-5-1-4-8-15(11)24-16/h1-9H,10H2,(H,20,21)
InChIKeyGUVUZWJEJZEHCO-UHFFFAOYSA-N
XLogP5.14
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2339904) is 1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(Nc2ccccc2F)s1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is GUVUZWJEJZEHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O2S2/c19-12-6-2-3-7-13(12)20-17-21-22-18(26-17)25-10-14(23)16-9-11-5-1-4-8-15(11)24-16/h1-9H,10H2,(H,20,21).
What are the key properties of 1-(1-benzofuran-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(1-benzofuran-2-yl)-2-[[5-(2-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-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2339904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).