2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

C15H11F3N2OS — CID 52919908

IUPAC2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCc1cnccc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2OS/c1-2-9-8-19-6-5-11(9)14-20-12-7-10(22-15(16,17)18)3-4-13(12)21-14/h3-8H,2H2,1H3
InChIKeyVRQNLIOTIAPHOW-UHFFFAOYSA-N
MW324.33 g/mol
LogP5.06
Rot. Bonds3

About 2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (PubChem CID 52919908) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
PubChem CID52919908
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCc1cnccc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2OS/c1-2-9-8-19-6-5-11(9)14-20-12-7-10(22-15(16,17)18)3-4-13(12)21-14/h3-8H,2H2,1H3
InChIKeyVRQNLIOTIAPHOW-UHFFFAOYSA-N
XLogP5.06
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 ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880572
6-chloro-2-(3-ethyl-4-pyridinyl)-5-methyl-1,3-benzoxazole
CID 58148222
3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
CID 142370720
N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide
CID 142370719
2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 154691907
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 129048569
2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118820889
2-(3-methylsulfinyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66879671
CID 167506627
CID 167506627
2-(difluoromethyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118826188
2-(3-bromo-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880917

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (CID 52919908) is 2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is CCc1cnccc1-c1nc2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The InChIKey is VRQNLIOTIAPHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c1-2-9-8-19-6-5-11(9)14-20-12-7-10(22-15(16,17)18)3-4-13(12)21-14/h3-8H,2H2,1H3.
What are the key properties of 2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole has a molecular weight of 324.33 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 52919908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).