2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile

C15H9N3OS — CID 4188937

IUPAC2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile
SMILESN#CC(c1ccccn1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C15H9N3OS/c16-9-11(12-6-3-4-8-17-12)15-18-14(19)10-5-1-2-7-13(10)20-15/h1-8,11H
InChIKeyVDZSCZDBSDTBTH-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.71
Rot. Bonds2

About 2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile

2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile (PubChem CID 4188937) has the molecular formula C15H9N3OS and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile
PubChem CID4188937
Molecular FormulaC15H9N3OS
Molecular Weight279.32 g/mol
Exact Mass279.05
IUPAC Name2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile
SMILESN#CC(c1ccccn1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C15H9N3OS/c16-9-11(12-6-3-4-8-17-12)15-18-14(19)10-5-1-2-7-13(10)20-15/h1-8,11H
InChIKeyVDZSCZDBSDTBTH-UHFFFAOYSA-N
XLogP2.71
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile?
The IUPAC name of 2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile (CID 4188937) is 2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for 2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile?
The canonical SMILES for 2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile is N#CC(c1ccccn1)c1nc(=O)c2ccccc2s1.
What is the InChIKey of 2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile?
The InChIKey is VDZSCZDBSDTBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3OS/c16-9-11(12-6-3-4-8-17-12)15-18-14(19)10-5-1-2-7-13(10)20-15/h1-8,11H.
What are the key properties of 2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile?
2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile has a molecular weight of 279.32 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 4188937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).