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

C16H11F5N2O3S — CID 90327227

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C16H11F5N2O3S/c1-2-27(24,25)12-4-3-7-22-13(12)14-23-10-8-9(5-6-11(10)26-14)15(17,18)16(19,20)21/h3-8H,2H2,1H3
InChIKeyHCOKIHDKAOONKL-UHFFFAOYSA-N
MW406.33 g/mol
LogP4.34
Rot. Bonds4

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

2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole (PubChem CID 90327227) has the molecular formula C16H11F5N2O3S and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
PubChem CID90327227
Molecular FormulaC16H11F5N2O3S
Molecular Weight406.33 g/mol
Exact Mass406.04
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C16H11F5N2O3S/c1-2-27(24,25)12-4-3-7-22-13(12)14-23-10-8-9(5-6-11(10)26-14)15(17,18)16(19,20)21/h3-8H,2H2,1H3
InChIKeyHCOKIHDKAOONKL-UHFFFAOYSA-N
XLogP4.34
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Oxazosulfyl
CID 90258515
US10035777, Example 93
CID 118864301
US10035777, Example 91
CID 118880553
5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155530957
2-[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1,3-benzoxazole
CID 13537507
5-Ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole
CID 25212336
5-Ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole
CID 25212338
2-(5-Chloro-2-pyridinyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 53238370
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-benzoxazole
CID 8105266
Benzoxazole, 5-methyl-2-[(phenylthio)methyl]-
CID 10106413
2-[[3-Methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole
CID 10980377
5-Ethylsulfonyl-2-[(4-fluorophenyl)methyl]-1,3-benzoxazole
CID 24970954

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole (CID 90327227) is 2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole is CCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
The InChIKey is HCOKIHDKAOONKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O3S/c1-2-27(24,25)12-4-3-7-22-13(12)14-23-10-8-9(5-6-11(10)26-14)15(17,18)16(19,20)21/h3-8H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
2-(3-ethylsulfonyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole has a molecular weight of 406.33 g/mol, XLogP of 4.34, 4 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)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole is sourced from PubChem (CID 90327227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).