2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole

C15H11F3N2O3S — CID 90338170

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C15H11F3N2O3S/c1-2-24(21,22)12-4-3-7-19-13(12)14-20-10-6-5-9(15(16,17)18)8-11(10)23-14/h3-8H,2H2,1H3
InChIKeyKRWQGHMDPRTWHA-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.70
Rot. Bonds3

About 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole

2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 90338170) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole
PubChem CID90338170
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C15H11F3N2O3S/c1-2-24(21,22)12-4-3-7-19-13(12)14-20-10-6-5-9(15(16,17)18)8-11(10)23-14/h3-8H,2H2,1H3
InChIKeyKRWQGHMDPRTWHA-UHFFFAOYSA-N
XLogP3.70
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole (CID 90338170) is 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole is CCS(=O)(=O)c1cccnc1-c1nc2ccc(C(F)(F)F)cc2o1.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is KRWQGHMDPRTWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-2-24(21,22)12-4-3-7-19-13(12)14-20-10-6-5-9(15(16,17)18)8-11(10)23-14/h3-8H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole?
2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 356.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 90338170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).