3-oxo-1,2-benzothiazole-6-carbonitrile

C8H4N2OS — CID 23128614

IUPAC3-oxo-1,2-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2c(=O)[nH]sc2c1
InChIInChI=1S/C8H4N2OS/c9-4-5-1-2-6-7(3-5)12-10-8(6)11/h1-3H,(H,10,11)
InChIKeyGAAOUOZWMKXTIU-UHFFFAOYSA-N
MW176.20 g/mol
LogP1.46
Rot. Bonds

About 3-oxo-1,2-benzothiazole-6-carbonitrile

3-oxo-1,2-benzothiazole-6-carbonitrile (PubChem CID 23128614) has the molecular formula C8H4N2OS and a molecular weight of 176.20 g/mol. Its IUPAC name is 3-oxo-1,2-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name3-oxo-1,2-benzothiazole-6-carbonitrile
PubChem CID23128614
Molecular FormulaC8H4N2OS
Molecular Weight176.20 g/mol
Exact Mass176.00
IUPAC Name3-oxo-1,2-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2c(=O)[nH]sc2c1
InChIInChI=1S/C8H4N2OS/c9-4-5-1-2-6-7(3-5)12-10-8(6)11/h1-3H,(H,10,11)
InChIKeyGAAOUOZWMKXTIU-UHFFFAOYSA-N
XLogP1.46
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,2-benzothiazole-6-carbonitrile?
The IUPAC name of 3-oxo-1,2-benzothiazole-6-carbonitrile (CID 23128614) is 3-oxo-1,2-benzothiazole-6-carbonitrile.
What is the SMILES notation for 3-oxo-1,2-benzothiazole-6-carbonitrile?
The canonical SMILES for 3-oxo-1,2-benzothiazole-6-carbonitrile is N#Cc1ccc2c(=O)[nH]sc2c1.
What is the InChIKey of 3-oxo-1,2-benzothiazole-6-carbonitrile?
The InChIKey is GAAOUOZWMKXTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2OS/c9-4-5-1-2-6-7(3-5)12-10-8(6)11/h1-3H,(H,10,11).
What are the key properties of 3-oxo-1,2-benzothiazole-6-carbonitrile?
3-oxo-1,2-benzothiazole-6-carbonitrile has a molecular weight of 176.20 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,2-benzothiazole-6-carbonitrile is sourced from PubChem (CID 23128614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).