2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C13H16N2OS — CID 55113662

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(N3CC4CCC3C4)sc21
InChIInChI=1S/C13H16N2OS/c16-11-3-1-2-10-12(11)17-13(14-10)15-7-8-4-5-9(15)6-8/h8-9H,1-7H2
InChIKeyMXBOFGNFUDDTCI-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.65
Rot. Bonds1

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 55113662) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID55113662
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(N3CC4CCC3C4)sc21
InChIInChI=1S/C13H16N2OS/c16-11-3-1-2-10-12(11)17-13(14-10)15-7-8-4-5-9(15)6-8/h8-9H,1-7H2
InChIKeyMXBOFGNFUDDTCI-UHFFFAOYSA-N
XLogP2.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 55113662) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(N3CC4CCC3C4)sc21.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is MXBOFGNFUDDTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c16-11-3-1-2-10-12(11)17-13(14-10)15-7-8-4-5-9(15)6-8/h8-9H,1-7H2.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 248.35 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 55113662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).