3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole

C19H14FN3OS — CID 53035954

IUPAC3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCCc1nc(-c2ccc(-c3noc(-c4ccc(F)cc4)n3)cc2)cs1
InChIInChI=1S/C19H14FN3OS/c1-2-17-21-16(11-25-17)12-3-5-13(6-4-12)18-22-19(24-23-18)14-7-9-15(20)10-8-14/h3-11H,2H2,1H3
InChIKeyXBWNPNGVVKOIOX-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.23
Rot. Bonds4

About 3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole

3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 53035954) has the molecular formula C19H14FN3OS and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID53035954
Molecular FormulaC19H14FN3OS
Molecular Weight351.41 g/mol
Exact Mass351.08
IUPAC Name3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCCc1nc(-c2ccc(-c3noc(-c4ccc(F)cc4)n3)cc2)cs1
InChIInChI=1S/C19H14FN3OS/c1-2-17-21-16(11-25-17)12-3-5-13(6-4-12)18-22-19(24-23-18)14-7-9-15(20)10-8-14/h3-11H,2H2,1H3
InChIKeyXBWNPNGVVKOIOX-UHFFFAOYSA-N
XLogP5.23
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole (CID 53035954) is 3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole is CCc1nc(-c2ccc(-c3noc(-c4ccc(F)cc4)n3)cc2)cs1.
What is the InChIKey of 3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is XBWNPNGVVKOIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS/c1-2-17-21-16(11-25-17)12-3-5-13(6-4-12)18-22-19(24-23-18)14-7-9-15(20)10-8-14/h3-11H,2H2,1H3.
What are the key properties of 3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 351.41 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53035954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).