2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

C15H11F3N2O3S2 — CID 75593354

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2O3S2/c1-2-25(21,22)12-4-3-7-19-13(12)14-20-10-8-9(24-15(16,17)18)5-6-11(10)23-14/h3-8H,2H2,1H3
InChIKeyQVIKOYJELPSUKN-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.30
Rot. Bonds4

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

2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (PubChem CID 75593354) has the molecular formula C15H11F3N2O3S2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
PubChem CID75593354
Molecular FormulaC15H11F3N2O3S2
Molecular Weight388.39 g/mol
Exact Mass388.02
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2O3S2/c1-2-25(21,22)12-4-3-7-19-13(12)14-20-10-8-9(24-15(16,17)18)5-6-11(10)23-14/h3-8H,2H2,1H3
InChIKeyQVIKOYJELPSUKN-UHFFFAOYSA-N
XLogP4.30
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (CID 75593354) is 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is CCS(=O)(=O)c1cccnc1-c1nc2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The InChIKey is QVIKOYJELPSUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S2/c1-2-25(21,22)12-4-3-7-19-13(12)14-20-10-8-9(24-15(16,17)18)5-6-11(10)23-14/h3-8H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole has a molecular weight of 388.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 75593354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).