3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole

C12H12N2S — CID 168995047

IUPAC3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole
SMILESC1=C(c2nsc3ccccc23)CNCC1
InChIInChI=1S/C12H12N2S/c1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9/h1-2,4-6,13H,3,7-8H2
InChIKeyHQNHFFUZAIRIBD-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.67
Rot. Bonds1

About 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole

3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole (PubChem CID 168995047) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole
PubChem CID168995047
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole
SMILESC1=C(c2nsc3ccccc23)CNCC1
InChIInChI=1S/C12H12N2S/c1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9/h1-2,4-6,13H,3,7-8H2
InChIKeyHQNHFFUZAIRIBD-UHFFFAOYSA-N
XLogP2.67
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole?
The IUPAC name of 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole (CID 168995047) is 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole.
What is the SMILES notation for 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole?
The canonical SMILES for 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole is C1=C(c2nsc3ccccc23)CNCC1.
What is the InChIKey of 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole?
The InChIKey is HQNHFFUZAIRIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9/h1-2,4-6,13H,3,7-8H2.
What are the key properties of 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole?
3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole has a molecular weight of 216.31 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole is sourced from PubChem (CID 168995047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).