2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C18H13F3N2O2S — CID 44590275

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)14-3-1-2-11(8-14)10-26-17-23-22-16(25-17)13-4-5-15-12(9-13)6-7-24-15/h1-5,8-9H,6-7,10H2
InChIKeySKMBYIHEKJZMQF-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.98
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 44590275) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID44590275
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)14-3-1-2-11(8-14)10-26-17-23-22-16(25-17)13-4-5-15-12(9-13)6-7-24-15/h1-5,8-9H,6-7,10H2
InChIKeySKMBYIHEKJZMQF-UHFFFAOYSA-N
XLogP4.98
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 44590275) is 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is FC(F)(F)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is SKMBYIHEKJZMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c19-18(20,21)14-3-1-2-11(8-14)10-26-17-23-22-16(25-17)13-4-5-15-12(9-13)6-7-24-15/h1-5,8-9H,6-7,10H2.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 378.38 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 44590275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).