2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole

C18H13FN2O2S — CID 68663962

IUPAC2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc3occ(-c4ccc(SCF)cc4)c3c2)o1
InChIInChI=1S/C18H13FN2O2S/c1-11-20-21-18(23-11)13-4-7-17-15(8-13)16(9-22-17)12-2-5-14(6-3-12)24-10-19/h2-9H,10H2,1H3
InChIKeyADEYWWRZGGACPY-UHFFFAOYSA-N
MW340.38 g/mol
LogP5.48
Rot. Bonds4

About 2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole

2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 68663962) has the molecular formula C18H13FN2O2S and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID68663962
Molecular FormulaC18H13FN2O2S
Molecular Weight340.38 g/mol
Exact Mass340.07
IUPAC Name2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc3occ(-c4ccc(SCF)cc4)c3c2)o1
InChIInChI=1S/C18H13FN2O2S/c1-11-20-21-18(23-11)13-4-7-17-15(8-13)16(9-22-17)12-2-5-14(6-3-12)24-10-19/h2-9H,10H2,1H3
InChIKeyADEYWWRZGGACPY-UHFFFAOYSA-N
XLogP5.48
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole (CID 68663962) is 2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(-c2ccc3occ(-c4ccc(SCF)cc4)c3c2)o1.
What is the InChIKey of 2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is ADEYWWRZGGACPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S/c1-11-20-21-18(23-11)13-4-7-17-15(8-13)16(9-22-17)12-2-5-14(6-3-12)24-10-19/h2-9H,10H2,1H3.
What are the key properties of 2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole?
2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 340.38 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 68663962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).