2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

C15H11F3N2OS — CID 118128168

IUPAC2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCSc1ncccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2OS/c1-2-22-14-10(4-3-7-19-14)13-20-11-8-9(15(16,17)18)5-6-12(11)21-13/h3-8H,2H2,1H3
InChIKeyAWIFGFHFGWYLLF-UHFFFAOYSA-N
MW324.33 g/mol
LogP5.02
Rot. Bonds3

About 2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 118128168) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID118128168
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCSc1ncccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2OS/c1-2-22-14-10(4-3-7-19-14)13-20-11-8-9(15(16,17)18)5-6-12(11)21-13/h3-8H,2H2,1H3
InChIKeyAWIFGFHFGWYLLF-UHFFFAOYSA-N
XLogP5.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.33
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 118128168) is 2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is CCSc1ncccc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is AWIFGFHFGWYLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c1-2-22-14-10(4-3-7-19-14)13-20-11-8-9(15(16,17)18)5-6-12(11)21-13/h3-8H,2H2,1H3.
What are the key properties of 2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 324.33 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 118128168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).