1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

C15H15NO3S — CID 171945668

IUPAC1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1ccc2ocnc2c1)C1CC2CCC(C1)S2=O
InChIInChI=1S/C15H15NO3S/c17-15(9-1-4-14-13(7-9)16-8-19-14)10-5-11-2-3-12(6-10)20(11)18/h1,4,7-8,10-12H,2-3,5-6H2
InChIKeySDKZEIVBDBSHEV-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.70
Rot. Bonds2

About 1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171945668) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171945668
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1ccc2ocnc2c1)C1CC2CCC(C1)S2=O
InChIInChI=1S/C15H15NO3S/c17-15(9-1-4-14-13(7-9)16-8-19-14)10-5-11-2-3-12(6-10)20(11)18/h1,4,7-8,10-12H,2-3,5-6H2
InChIKeySDKZEIVBDBSHEV-UHFFFAOYSA-N
XLogP2.70
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of 1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171945668) is 1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for 1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for 1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1ccc2ocnc2c1)C1CC2CCC(C1)S2=O.
What is the InChIKey of 1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is SDKZEIVBDBSHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-15(9-1-4-14-13(7-9)16-8-19-14)10-5-11-2-3-12(6-10)20(11)18/h1,4,7-8,10-12H,2-3,5-6H2.
What are the key properties of 1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 289.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171945668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).