3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C16H17NO3S — CID 171962697

IUPAC3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc(-c3ccno3)cc1)C2
InChIInChI=1S/C16H17NO3S/c18-16(9-13-5-6-14(10-16)21(13)19)12-3-1-11(2-4-12)15-7-8-17-20-15/h1-4,7-8,13-14,18H,5-6,9-10H2
InChIKeyCJBIXBOOSGJXHX-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.60
Rot. Bonds2

About 3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171962697) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171962697
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc(-c3ccno3)cc1)C2
InChIInChI=1S/C16H17NO3S/c18-16(9-13-5-6-14(10-16)21(13)19)12-3-1-11(2-4-12)15-7-8-17-20-15/h1-4,7-8,13-14,18H,5-6,9-10H2
InChIKeyCJBIXBOOSGJXHX-UHFFFAOYSA-N
XLogP2.60
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171962697) is 3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(c1ccc(-c3ccno3)cc1)C2.
What is the InChIKey of 3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is CJBIXBOOSGJXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c18-16(9-13-5-6-14(10-16)21(13)19)12-3-1-11(2-4-12)15-7-8-17-20-15/h1-4,7-8,13-14,18H,5-6,9-10H2.
What are the key properties of 3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 303.38 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171962697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).