3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C15H11F3N2O4S — CID 154613015

IUPAC3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCS(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C15H11F3N2O4S/c1-25(22)8-20-13-12(23-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)24-15(16,17)18/h2-7H,8H2,1H3
InChIKeyDMOHXSSESGBNAE-UHFFFAOYSA-N
MW372.32 g/mol
LogP2.89
Rot. Bonds4

About 3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 154613015) has the molecular formula C15H11F3N2O4S and a molecular weight of 372.32 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID154613015
Molecular FormulaC15H11F3N2O4S
Molecular Weight372.32 g/mol
Exact Mass372.04
IUPAC Name3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCS(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C15H11F3N2O4S/c1-25(22)8-20-13-12(23-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)24-15(16,17)18/h2-7H,8H2,1H3
InChIKeyDMOHXSSESGBNAE-UHFFFAOYSA-N
XLogP2.89
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412875
3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412837
3-[[(1R)-2,2-difluorocyclopropyl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412891
3-[(2,2-difluorocyclopropyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412739
3-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 154613023
3-(1H-pyrazol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412652
1H-pyrazol-4-ylmethanol;3-(1H-pyrazol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
CID 160828287
5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412680
3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704
3-(1-fluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 158123234
3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412754
3-(1,1-difluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 142362630

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 154613015) is 3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is CS(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is DMOHXSSESGBNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4S/c1-25(22)8-20-13-12(23-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)24-15(16,17)18/h2-7H,8H2,1H3.
What are the key properties of 3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 372.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 154613015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).