7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine

C13H13ClN2OS — CID 80719683

IUPAC7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine
SMILESClc1cccc2nc(NC3CC4CCC3O4)sc12
InChIInChI=1S/C13H13ClN2OS/c14-8-2-1-3-9-12(8)18-13(15-9)16-10-6-7-4-5-11(10)17-7/h1-3,7,10-11H,4-6H2,(H,15,16)
InChIKeyADBINSYVWYLXCI-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.68
Rot. Bonds2

About 7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine

7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 80719683) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine
PubChem CID80719683
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine
SMILESClc1cccc2nc(NC3CC4CCC3O4)sc12
InChIInChI=1S/C13H13ClN2OS/c14-8-2-1-3-9-12(8)18-13(15-9)16-10-6-7-4-5-11(10)17-7/h1-3,7,10-11H,4-6H2,(H,15,16)
InChIKeyADBINSYVWYLXCI-UHFFFAOYSA-N
XLogP3.68
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine (CID 80719683) is 7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine is Clc1cccc2nc(NC3CC4CCC3O4)sc12.
What is the InChIKey of 7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine?
The InChIKey is ADBINSYVWYLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c14-8-2-1-3-9-12(8)18-13(15-9)16-10-6-7-4-5-11(10)17-7/h1-3,7,10-11H,4-6H2,(H,15,16).
What are the key properties of 7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine?
7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 280.78 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 80719683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).