3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole

C12H11N2S+ — CID 175451502

IUPAC3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole
SMILESc1cc[n+](N2CSc3ccccc32)cc1
InChIInChI=1S/C12H11N2S/c1-4-8-13(9-5-1)14-10-15-12-7-3-2-6-11(12)14/h1-9H,10H2/q+1
InChIKeyZBWMEOQLQRPYEN-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.31
Rot. Bonds1

About 3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole

3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole (PubChem CID 175451502) has the molecular formula C12H11N2S+ and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole
PubChem CID175451502
Molecular FormulaC12H11N2S+
Molecular Weight215.30 g/mol
Exact Mass215.06
IUPAC Name3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole
SMILESc1cc[n+](N2CSc3ccccc32)cc1
InChIInChI=1S/C12H11N2S/c1-4-8-13(9-5-1)14-10-15-12-7-3-2-6-11(12)14/h1-9H,10H2/q+1
InChIKeyZBWMEOQLQRPYEN-UHFFFAOYSA-N
XLogP2.31
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole?
The IUPAC name of 3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole (CID 175451502) is 3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole.
What is the SMILES notation for 3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole?
The canonical SMILES for 3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole is c1cc[n+](N2CSc3ccccc32)cc1.
What is the InChIKey of 3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole?
The InChIKey is ZBWMEOQLQRPYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2S/c1-4-8-13(9-5-1)14-10-15-12-7-3-2-6-11(12)14/h1-9H,10H2/q+1.
What are the key properties of 3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole?
3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole has a molecular weight of 215.30 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole is sourced from PubChem (CID 175451502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).