5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one

C18H16F2N2O3S — CID 121447331

IUPAC5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one
SMILESCC(C)Sc1cccc(-c2cc(F)c(OCc3cc(=O)[nH]o3)c(F)c2)n1
InChIInChI=1S/C18H16F2N2O3S/c1-10(2)26-17-5-3-4-15(21-17)11-6-13(19)18(14(20)7-11)24-9-12-8-16(23)22-25-12/h3-8,10H,9H2,1-2H3,(H,22,23)
InChIKeyGUALIBQWMHLBJB-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.39
Rot. Bonds6

About 5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one

5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one (PubChem CID 121447331) has the molecular formula C18H16F2N2O3S and a molecular weight of 378.40 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one
PubChem CID121447331
Molecular FormulaC18H16F2N2O3S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Name5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one
SMILESCC(C)Sc1cccc(-c2cc(F)c(OCc3cc(=O)[nH]o3)c(F)c2)n1
InChIInChI=1S/C18H16F2N2O3S/c1-10(2)26-17-5-3-4-15(21-17)11-6-13(19)18(14(20)7-11)24-9-12-8-16(23)22-25-12/h3-8,10H,9H2,1-2H3,(H,22,23)
InChIKeyGUALIBQWMHLBJB-UHFFFAOYSA-N
XLogP4.39
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one (CID 121447331) is 5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one is CC(C)Sc1cccc(-c2cc(F)c(OCc3cc(=O)[nH]o3)c(F)c2)n1.
What is the InChIKey of 5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one?
The InChIKey is GUALIBQWMHLBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3S/c1-10(2)26-17-5-3-4-15(21-17)11-6-13(19)18(14(20)7-11)24-9-12-8-16(23)22-25-12/h3-8,10H,9H2,1-2H3,(H,22,23).
What are the key properties of 5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one?
5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one has a molecular weight of 378.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]methyl]-1,2-oxazol-3-one is sourced from PubChem (CID 121447331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).