4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile

C14H8N2OS — CID 83394335

IUPAC4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIInChI=1S/C14H8N2OS/c15-8-9-1-3-10(4-2-9)14-16-12-6-5-11(17)7-13(12)18-14/h1-7,17H
InChIKeyLUAUXSONSBOWCH-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.54
Rot. Bonds1

About 4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile

4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile (PubChem CID 83394335) has the molecular formula C14H8N2OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile
PubChem CID83394335
Molecular FormulaC14H8N2OS
Molecular Weight252.30 g/mol
Exact Mass252.04
IUPAC Name4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIInChI=1S/C14H8N2OS/c15-8-9-1-3-10(4-2-9)14-16-12-6-5-11(17)7-13(12)18-14/h1-7,17H
InChIKeyLUAUXSONSBOWCH-UHFFFAOYSA-N
XLogP3.54
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile?
The IUPAC name of 4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile (CID 83394335) is 4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile?
The canonical SMILES for 4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile is N#Cc1ccc(-c2nc3ccc(O)cc3s2)cc1.
What is the InChIKey of 4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile?
The InChIKey is LUAUXSONSBOWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2OS/c15-8-9-1-3-10(4-2-9)14-16-12-6-5-11(17)7-13(12)18-14/h1-7,17H.
What are the key properties of 4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile?
4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile has a molecular weight of 252.30 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-1,3-benzothiazol-2-yl)benzonitrile is sourced from PubChem (CID 83394335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).