5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile

C13H5N5OS — CID 173324066

IUPAC5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc3nsnc3c2)ccc2nonc12
InChIInChI=1S/C13H5N5OS/c14-6-9-8(2-4-11-13(9)16-19-15-11)7-1-3-10-12(5-7)18-20-17-10/h1-5H
InChIKeyXAXUXAORMBSHSB-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.77
Rot. Bonds1

About 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile

5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile (PubChem CID 173324066) has the molecular formula C13H5N5OS and a molecular weight of 279.28 g/mol. Its IUPAC name is 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile
PubChem CID173324066
Molecular FormulaC13H5N5OS
Molecular Weight279.28 g/mol
Exact Mass279.02
IUPAC Name5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc3nsnc3c2)ccc2nonc12
InChIInChI=1S/C13H5N5OS/c14-6-9-8(2-4-11-13(9)16-19-15-11)7-1-3-10-12(5-7)18-20-17-10/h1-5H
InChIKeyXAXUXAORMBSHSB-UHFFFAOYSA-N
XLogP2.77
TPSA88.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2,1,3-benzothiadiazol-5-yl)quinoxalin-6-amine
CID 122690728
2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile
CID 153375876
2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 165382776
2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56861076
5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole
CID 46244190
5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile
CID 165382911
4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile
CID 137255828
4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
CID 132539034
4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile
CID 165383096
5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole
CID 134164829
5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one
CID 68711619
2-formylazulene-1-carbonitrile
CID 12674013

Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile?
The IUPAC name of 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile (CID 173324066) is 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile.
What is the SMILES notation for 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile?
The canonical SMILES for 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile is N#Cc1c(-c2ccc3nsnc3c2)ccc2nonc12.
What is the InChIKey of 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile?
The InChIKey is XAXUXAORMBSHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5N5OS/c14-6-9-8(2-4-11-13(9)16-19-15-11)7-1-3-10-12(5-7)18-20-17-10/h1-5H.
What are the key properties of 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile?
5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile has a molecular weight of 279.28 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,1,3-benzothiadiazol-5-yl)-2,1,3-benzoxadiazole-4-carbonitrile is sourced from PubChem (CID 173324066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).