2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole

C19H13F3N2O2S — CID 129099697

IUPAC2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCS(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C19H13F3N2O2S/c1-2-27(25)16-9-11-5-3-4-6-13(11)23-17(16)18-24-14-10-12(19(20,21)22)7-8-15(14)26-18/h3-10H,2H2,1H3
InChIKeyRARLEJCSRIGYLL-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.19
Rot. Bonds3

About 2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 129099697) has the molecular formula C19H13F3N2O2S and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID129099697
Molecular FormulaC19H13F3N2O2S
Molecular Weight390.39 g/mol
Exact Mass390.06
IUPAC Name2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCS(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C19H13F3N2O2S/c1-2-27(25)16-9-11-5-3-4-6-13(11)23-17(16)18-24-14-10-12(19(20,21)22)7-8-15(14)26-18/h3-10H,2H2,1H3
InChIKeyRARLEJCSRIGYLL-UHFFFAOYSA-N
XLogP5.19
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Methylquinolin-4-yl)-1,3-benzoxazole
CID 660271
Quinoline, 2-(2-benzoxazolyl)-
CID 723043
(E)-3-[4-[2-(5-methyl-1,3-benzoxazol-2-yl)propan-2-yl]phenyl]sulfonylprop-2-enenitrile
CID 60172844
2-(Benzooxazol-2-ylsulfanyl)-1-(2-trifluoromethyl-phenothiazin-10-yl)-ethanone
CID 1724901
5-Ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole
CID 24970901
5-Ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole
CID 25212336
5-Ethylsulfonyl-2-quinolin-2-yl-1,3-benzoxazole
CID 53238597
(3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 131953978
(3R,6S)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 131953979
N-(3-(benzo[d]oxazol-2-yl)phenyl)-2-((4-fluorophenyl)sulfonyl)acetamide
CID 7254482
Benzoxazole, 5-methyl-2-[(phenylthio)methyl]-
CID 10106413
N-(3-(benzo[d]oxazol-2-yl)phenyl)-3-((4-fluorophenyl)sulfonyl)propanamide
CID 16799531

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 129099697) is 2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole is CCS(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is RARLEJCSRIGYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O2S/c1-2-27(25)16-9-11-5-3-4-6-13(11)23-17(16)18-24-14-10-12(19(20,21)22)7-8-15(14)26-18/h3-10H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 390.39 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfinylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 129099697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).