2-oxo-3H-1,3-benzothiazole-7-carbonitrile

C8H4N2OS — CID 84655526

IUPAC2-oxo-3H-1,3-benzothiazole-7-carbonitrile
SMILESN#Cc1cccc2[nH]c(=O)sc12
InChIInChI=1S/C8H4N2OS/c9-4-5-2-1-3-6-7(5)12-8(11)10-6/h1-3H,(H,10,11)
InChIKeyJXYXQGKSUGHQHQ-UHFFFAOYSA-N
MW176.20 g/mol
LogP1.46
Rot. Bonds

About 2-oxo-3H-1,3-benzothiazole-7-carbonitrile

2-oxo-3H-1,3-benzothiazole-7-carbonitrile (PubChem CID 84655526) has the molecular formula C8H4N2OS and a molecular weight of 176.20 g/mol. Its IUPAC name is 2-oxo-3H-1,3-benzothiazole-7-carbonitrile.

Molecular Properties

Compound Name2-oxo-3H-1,3-benzothiazole-7-carbonitrile
PubChem CID84655526
Molecular FormulaC8H4N2OS
Molecular Weight176.20 g/mol
Exact Mass176.00
IUPAC Name2-oxo-3H-1,3-benzothiazole-7-carbonitrile
SMILESN#Cc1cccc2[nH]c(=O)sc12
InChIInChI=1S/C8H4N2OS/c9-4-5-2-1-3-6-7(5)12-8(11)10-6/h1-3H,(H,10,11)
InChIKeyJXYXQGKSUGHQHQ-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 2-oxo-3H-1,3-benzothiazole-7-carbonitrile?
The IUPAC name of 2-oxo-3H-1,3-benzothiazole-7-carbonitrile (CID 84655526) is 2-oxo-3H-1,3-benzothiazole-7-carbonitrile.
What is the SMILES notation for 2-oxo-3H-1,3-benzothiazole-7-carbonitrile?
The canonical SMILES for 2-oxo-3H-1,3-benzothiazole-7-carbonitrile is N#Cc1cccc2[nH]c(=O)sc12.
What is the InChIKey of 2-oxo-3H-1,3-benzothiazole-7-carbonitrile?
The InChIKey is JXYXQGKSUGHQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2OS/c9-4-5-2-1-3-6-7(5)12-8(11)10-6/h1-3H,(H,10,11).
What are the key properties of 2-oxo-3H-1,3-benzothiazole-7-carbonitrile?
2-oxo-3H-1,3-benzothiazole-7-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 2-oxo-3H-1,3-benzothiazole-7-carbonitrile is sourced from PubChem (CID 84655526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).