6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole

C13H7N3S2 — CID 12781905

IUPAC6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole
SMILESS=C=Nc1ccc2nc(-c3ccccn3)sc2c1
InChIInChI=1S/C13H7N3S2/c17-8-15-9-4-5-10-12(7-9)18-13(16-10)11-3-1-2-6-14-11/h1-7H
InChIKeyZYKNUVOZBRMWKM-UHFFFAOYSA-N
MW269.35 g/mol
LogP4.09
Rot. Bonds2

About 6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole

6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole (PubChem CID 12781905) has the molecular formula C13H7N3S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole
PubChem CID12781905
Molecular FormulaC13H7N3S2
Molecular Weight269.35 g/mol
Exact Mass269.01
IUPAC Name6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole
SMILESS=C=Nc1ccc2nc(-c3ccccn3)sc2c1
InChIInChI=1S/C13H7N3S2/c17-8-15-9-4-5-10-12(7-9)18-13(16-10)11-3-1-2-6-14-11/h1-7H
InChIKeyZYKNUVOZBRMWKM-UHFFFAOYSA-N
XLogP4.09
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole?
The IUPAC name of 6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole (CID 12781905) is 6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole.
What is the SMILES notation for 6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole?
The canonical SMILES for 6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole is S=C=Nc1ccc2nc(-c3ccccn3)sc2c1.
What is the InChIKey of 6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole?
The InChIKey is ZYKNUVOZBRMWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3S2/c17-8-15-9-4-5-10-12(7-9)18-13(16-10)11-3-1-2-6-14-11/h1-7H.
What are the key properties of 6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole?
6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole has a molecular weight of 269.35 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanato-2-pyridin-2-yl-1,3-benzothiazole is sourced from PubChem (CID 12781905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).