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

C16H14F2N2O3S — CID 118581460

IUPAC5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(C)(F)F)ccc2o1
InChIInChI=1S/C16H14F2N2O3S/c1-3-24(21,22)13-5-4-8-19-14(13)15-20-11-9-10(16(2,17)18)6-7-12(11)23-15/h4-9H,3H2,1-2H3
InChIKeyMXZLFRRYTYQOOG-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.80
Rot. Bonds4

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

5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole (PubChem CID 118581460) has the molecular formula C16H14F2N2O3S and a molecular weight of 352.36 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole
PubChem CID118581460
Molecular FormulaC16H14F2N2O3S
Molecular Weight352.36 g/mol
Exact Mass352.07
IUPAC Name5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(C)(F)F)ccc2o1
InChIInChI=1S/C16H14F2N2O3S/c1-3-24(21,22)13-5-4-8-19-14(13)15-20-11-9-10(16(2,17)18)6-7-12(11)23-15/h4-9H,3H2,1-2H3
InChIKeyMXZLFRRYTYQOOG-UHFFFAOYSA-N
XLogP3.80
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole?
The IUPAC name of 5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole (CID 118581460) is 5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole is CCS(=O)(=O)c1cccnc1-c1nc2cc(C(C)(F)F)ccc2o1.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole?
The InChIKey is MXZLFRRYTYQOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3S/c1-3-24(21,22)13-5-4-8-19-14(13)15-20-11-9-10(16(2,17)18)6-7-12(11)23-15/h4-9H,3H2,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole?
5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole has a molecular weight of 352.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazole is sourced from PubChem (CID 118581460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).