2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

C15H11F3N2OS — CID 66879407

IUPAC2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2OS/c1-2-22-13-8-19-6-5-10(13)14-20-11-7-9(15(16,17)18)3-4-12(11)21-14/h3-8H,2H2,1H3
InChIKeyKIPXXIBDVKSMMT-UHFFFAOYSA-N
MW324.33 g/mol
LogP5.02
Rot. Bonds3

About 2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 66879407) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID66879407
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2OS/c1-2-22-13-8-19-6-5-10(13)14-20-11-7-9(15(16,17)18)3-4-12(11)21-14/h3-8H,2H2,1H3
InChIKeyKIPXXIBDVKSMMT-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-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 66879407) is 2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is CCSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is KIPXXIBDVKSMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c1-2-22-13-8-19-6-5-10(13)14-20-11-7-9(15(16,17)18)3-4-12(11)21-14/h3-8H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3-ethylsulfanyl-4-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-(3-ethylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 66879407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).