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

C13H7N3OS — CID 12781908

IUPAC6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole
SMILESS=C=Nc1ccc2nc(-c3cccnc3)oc2c1
InChIInChI=1S/C13H7N3OS/c18-8-15-10-3-4-11-12(6-10)17-13(16-11)9-2-1-5-14-7-9/h1-7H
InChIKeyDOXLZQQYKUYNPB-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.62
Rot. Bonds2

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

6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole (PubChem CID 12781908) has the molecular formula C13H7N3OS and a molecular weight of 253.29 g/mol. Its IUPAC name is 6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole.

Molecular Properties

Compound Name6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole
PubChem CID12781908
Molecular FormulaC13H7N3OS
Molecular Weight253.29 g/mol
Exact Mass253.03
IUPAC Name6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole
SMILESS=C=Nc1ccc2nc(-c3cccnc3)oc2c1
InChIInChI=1S/C13H7N3OS/c18-8-15-10-3-4-11-12(6-10)17-13(16-11)9-2-1-5-14-7-9/h1-7H
InChIKeyDOXLZQQYKUYNPB-UHFFFAOYSA-N
XLogP3.62
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.62
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-3-yl-1,3-benzoxazole?
The IUPAC name of 6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole (CID 12781908) is 6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole.
What is the SMILES notation for 6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole?
The canonical SMILES for 6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole is S=C=Nc1ccc2nc(-c3cccnc3)oc2c1.
What is the InChIKey of 6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole?
The InChIKey is DOXLZQQYKUYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3OS/c18-8-15-10-3-4-11-12(6-10)17-13(16-11)9-2-1-5-14-7-9/h1-7H.
What are the key properties of 6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole?
6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole has a molecular weight of 253.29 g/mol, XLogP of 3.62, 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-3-yl-1,3-benzoxazole is sourced from PubChem (CID 12781908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).