5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione

C17H9F3N2O3S — CID 68663716

IUPAC5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)Oc1cccc(-c2coc3ccc(-c4n[nH]c(=S)o4)cc23)c1
InChIInChI=1S/C17H9F3N2O3S/c18-17(19,20)25-11-3-1-2-9(6-11)13-8-23-14-5-4-10(7-12(13)14)15-21-22-16(26)24-15/h1-8H,(H,22,26)
InChIKeyGTAVPKKAMRFZRS-UHFFFAOYSA-N
MW378.33 g/mol
LogP5.71
Rot. Bonds3

About 5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione

5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 68663716) has the molecular formula C17H9F3N2O3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID68663716
Molecular FormulaC17H9F3N2O3S
Molecular Weight378.33 g/mol
Exact Mass378.03
IUPAC Name5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)Oc1cccc(-c2coc3ccc(-c4n[nH]c(=S)o4)cc23)c1
InChIInChI=1S/C17H9F3N2O3S/c18-17(19,20)25-11-3-1-2-9(6-11)13-8-23-14-5-4-10(7-12(13)14)15-21-22-16(26)24-15/h1-8H,(H,22,26)
InChIKeyGTAVPKKAMRFZRS-UHFFFAOYSA-N
XLogP5.71
TPSA64.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.33
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 68663716) is 5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione is FC(F)(F)Oc1cccc(-c2coc3ccc(-c4n[nH]c(=S)o4)cc23)c1.
What is the InChIKey of 5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is GTAVPKKAMRFZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O3S/c18-17(19,20)25-11-3-1-2-9(6-11)13-8-23-14-5-4-10(7-12(13)14)15-21-22-16(26)24-15/h1-8H,(H,22,26).
What are the key properties of 5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 378.33 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 68663716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).