4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile

C13H7N3OS — CID 137255828

IUPAC4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile
SMILESN#Cc1ccc(-c2c(O)ccc3nsnc23)cc1
InChIInChI=1S/C13H7N3OS/c14-7-8-1-3-9(4-2-8)12-11(17)6-5-10-13(12)16-18-15-10/h1-6,17H
InChIKeyCGXKTAHKYNEETL-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.94
Rot. Bonds1

About 4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile

4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile (PubChem CID 137255828) has the molecular formula C13H7N3OS and a molecular weight of 253.29 g/mol. Its IUPAC name is 4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile
PubChem CID137255828
Molecular FormulaC13H7N3OS
Molecular Weight253.29 g/mol
Exact Mass253.03
IUPAC Name4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile
SMILESN#Cc1ccc(-c2c(O)ccc3nsnc23)cc1
InChIInChI=1S/C13H7N3OS/c14-7-8-1-3-9(4-2-8)12-11(17)6-5-10-13(12)16-18-15-10/h1-6,17H
InChIKeyCGXKTAHKYNEETL-UHFFFAOYSA-N
XLogP2.94
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 121461419
4-(2,6-dihydroxyphenyl)benzonitrile
CID 175279550
4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile
CID 165383096
methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate
CID 170312161
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7670832
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
4-(4-cyanophenyl)-2-hydroxybenzonitrile
CID 53219846
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
CID 65475719
4-hydroxybenzonitrile
CID 53435365
4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzonitrile
CID 67449491
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile?
The IUPAC name of 4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile (CID 137255828) is 4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile.
What is the SMILES notation for 4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile?
The canonical SMILES for 4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile is N#Cc1ccc(-c2c(O)ccc3nsnc23)cc1.
What is the InChIKey of 4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile?
The InChIKey is CGXKTAHKYNEETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3OS/c14-7-8-1-3-9(4-2-8)12-11(17)6-5-10-13(12)16-18-15-10/h1-6,17H.
What are the key properties of 4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile?
4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile has a molecular weight of 253.29 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile is sourced from PubChem (CID 137255828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).