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

C19H13F3N2O3S — CID 44590416

IUPAC2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N2O3S/c1-25-16-4-2-11(8-14(16)19(20,21)22)10-28-18-24-23-17(27-18)13-3-5-15-12(9-13)6-7-26-15/h2-9H,10H2,1H3
InChIKeyGSCRXPVBGZXVSF-UHFFFAOYSA-N
MW406.39 g/mol
LogP5.80
Rot. Bonds5

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

2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 44590416) has the molecular formula C19H13F3N2O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID44590416
Molecular FormulaC19H13F3N2O3S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC Name2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N2O3S/c1-25-16-4-2-11(8-14(16)19(20,21)22)10-28-18-24-23-17(27-18)13-3-5-15-12(9-13)6-7-26-15/h2-9H,10H2,1H3
InChIKeyGSCRXPVBGZXVSF-UHFFFAOYSA-N
XLogP5.80
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 44590416) is 2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F.
What is the InChIKey of 2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is GSCRXPVBGZXVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3S/c1-25-16-4-2-11(8-14(16)19(20,21)22)10-28-18-24-23-17(27-18)13-3-5-15-12(9-13)6-7-26-15/h2-9H,10H2,1H3.
What are the key properties of 2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 406.39 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 44590416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).