3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H9N3O2S — CID 60790908

IUPAC3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNc1ccc2nc(N3C(=O)C4CC4C3=O)sc2c1
InChIInChI=1S/C12H9N3O2S/c13-5-1-2-8-9(3-5)18-12(14-8)15-10(16)6-4-7(6)11(15)17/h1-3,6-7H,4,13H2
InChIKeyNJFROWRJMXKWHR-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.39
Rot. Bonds1

About 3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 60790908) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID60790908
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNc1ccc2nc(N3C(=O)C4CC4C3=O)sc2c1
InChIInChI=1S/C12H9N3O2S/c13-5-1-2-8-9(3-5)18-12(14-8)15-10(16)6-4-7(6)11(15)17/h1-3,6-7H,4,13H2
InChIKeyNJFROWRJMXKWHR-UHFFFAOYSA-N
XLogP1.39
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 60790908) is 3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione is Nc1ccc2nc(N3C(=O)C4CC4C3=O)sc2c1.
What is the InChIKey of 3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is NJFROWRJMXKWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c13-5-1-2-8-9(3-5)18-12(14-8)15-10(16)6-4-7(6)11(15)17/h1-3,6-7H,4,13H2.
What are the key properties of 3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 259.29 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 60790908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).