2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile

C14H8N2OS — CID 175011567

IUPAC2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile
SMILESN#Cc1ccccc1-c1ccc2ncsc2c1O
InChIInChI=1S/C14H8N2OS/c15-7-9-3-1-2-4-10(9)11-5-6-12-14(13(11)17)18-8-16-12/h1-6,8,17H
InChIKeyGBNGTWIUNQMSMN-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.54
Rot. Bonds1

About 2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile

2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile (PubChem CID 175011567) has the molecular formula C14H8N2OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile.

Molecular Properties

Compound Name2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile
PubChem CID175011567
Molecular FormulaC14H8N2OS
Molecular Weight252.30 g/mol
Exact Mass252.04
IUPAC Name2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile
SMILESN#Cc1ccccc1-c1ccc2ncsc2c1O
InChIInChI=1S/C14H8N2OS/c15-7-9-3-1-2-4-10(9)11-5-6-12-14(13(11)17)18-8-16-12/h1-6,8,17H
InChIKeyGBNGTWIUNQMSMN-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 2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile?
The IUPAC name of 2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile (CID 175011567) is 2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile.
What is the SMILES notation for 2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile?
The canonical SMILES for 2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile is N#Cc1ccccc1-c1ccc2ncsc2c1O.
What is the InChIKey of 2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile?
The InChIKey is GBNGTWIUNQMSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2OS/c15-7-9-3-1-2-4-10(9)11-5-6-12-14(13(11)17)18-8-16-12/h1-6,8,17H.
What are the key properties of 2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile?
2-(7-hydroxy-1,3-benzothiazol-6-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 2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile is sourced from PubChem (CID 175011567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).