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

C15H11F3N2O3S — CID 135304342

IUPAC3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCSCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C15H11F3N2O3S/c1-24-8-20-13-12(22-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)23-15(16,17)18/h2-7H,8H2,1H3
InChIKeyLTPMBICVWULWFA-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.88
Rot. Bonds4

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

3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 135304342) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID135304342
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCSCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C15H11F3N2O3S/c1-24-8-20-13-12(22-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)23-15(16,17)18/h2-7H,8H2,1H3
InChIKeyLTPMBICVWULWFA-UHFFFAOYSA-N
XLogP3.88
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 135304342) is 3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is CSCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is LTPMBICVWULWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-24-8-20-13-12(22-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)23-15(16,17)18/h2-7H,8H2,1H3.
What are the key properties of 3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 356.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 135304342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).