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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Related Compounds

3-bromo-1-benzothiophene-6-carbonitrile
CID 66729043
1-oxo-2H-phthalazine-6-carbonitrile
CID 162469789
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
2,3-dichloro-1-benzothiophene-6-carbonitrile
CID 130839787
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
2-fluoro-3-formyl-1-benzothiophene-6-carbonitrile
CID 131219662
2-oxo-3H-1,3-benzothiazole-5-carbonitrile
CID 66707057
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
2-amino-3-fluoro-1-benzothiophene-6-carbonitrile
CID 130883104
2-chloro-3-iodo-1-benzothiophene-6-carbonitrile
CID 130826404
2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 130792165
5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile
CID 141358162

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).