(1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C12H9N3O3S — CID 98211837

IUPAC(1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@H]1N(C(=O)c1ccc3nsnc3c1)C2
InChIInChI=1S/C12H9N3O3S/c16-11(15-5-7-4-10(15)12(17)18-7)6-1-2-8-9(3-6)14-19-13-8/h1-3,7,10H,4-5H2/t7-,10+/m0/s1
InChIKeyZLLLGLCZJSRTOK-OIBJUYFYSA-N
MW275.29 g/mol
LogP0.83
Rot. Bonds1

About (1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 98211837) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is (1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID98211837
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name(1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@H]1N(C(=O)c1ccc3nsnc3c1)C2
InChIInChI=1S/C12H9N3O3S/c16-11(15-5-7-4-10(15)12(17)18-7)6-1-2-8-9(3-6)14-19-13-8/h1-3,7,10H,4-5H2/t7-,10+/m0/s1
InChIKeyZLLLGLCZJSRTOK-OIBJUYFYSA-N
XLogP0.83
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985306
3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile
CID 98211832
5-(thiophene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790495
(1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211858
(1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985308
3-[1-(2,1,3-benzothiadiazole-5-carbonyl)azetidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 91814801
(1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211844
2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566856
5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790473
(1R,4R)-5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985316
(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985334
(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985310

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 98211837) is (1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@H]2C[C@H]1N(C(=O)c1ccc3nsnc3c1)C2.
What is the InChIKey of (1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZLLLGLCZJSRTOK-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-11(15-5-7-4-10(15)12(17)18-7)6-1-2-8-9(3-6)14-19-13-8/h1-3,7,10H,4-5H2/t7-,10+/m0/s1.
What are the key properties of (1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 275.29 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 98211837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).