4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile

C15H8N2O2S — CID 102125739

IUPAC4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)n2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C15H8N2O2S/c16-9-10-5-7-11(8-6-10)14(18)17-12-3-1-2-4-13(12)20-15(17)19/h1-8H
InChIKeyQYSDDXXXYYXHSY-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.62
Rot. Bonds1

About 4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile

4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile (PubChem CID 102125739) has the molecular formula C15H8N2O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile
PubChem CID102125739
Molecular FormulaC15H8N2O2S
Molecular Weight280.31 g/mol
Exact Mass280.03
IUPAC Name4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)n2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C15H8N2O2S/c16-9-10-5-7-11(8-6-10)14(18)17-12-3-1-2-4-13(12)20-15(17)19/h1-8H
InChIKeyQYSDDXXXYYXHSY-UHFFFAOYSA-N
XLogP2.62
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile?
The IUPAC name of 4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile (CID 102125739) is 4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile.
What is the SMILES notation for 4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile?
The canonical SMILES for 4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile is N#Cc1ccc(C(=O)n2c(=O)sc3ccccc32)cc1.
What is the InChIKey of 4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile?
The InChIKey is QYSDDXXXYYXHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O2S/c16-9-10-5-7-11(8-6-10)14(18)17-12-3-1-2-4-13(12)20-15(17)19/h1-8H.
What are the key properties of 4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile?
4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile has a molecular weight of 280.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile is sourced from PubChem (CID 102125739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).