5-bromo-1,3-benzothiazole-7-carbonitrile

C8H3BrN2S — CID 131449522

IUPAC5-bromo-1,3-benzothiazole-7-carbonitrile
SMILESN#Cc1cc(Br)cc2ncsc12
InChIInChI=1S/C8H3BrN2S/c9-6-1-5(3-10)8-7(2-6)11-4-12-8/h1-2,4H
InChIKeyDGPCUTUFTMPLAS-UHFFFAOYSA-N
MW239.10 g/mol
LogP2.93
Rot. Bonds

About 5-bromo-1,3-benzothiazole-7-carbonitrile

5-bromo-1,3-benzothiazole-7-carbonitrile (PubChem CID 131449522) has the molecular formula C8H3BrN2S and a molecular weight of 239.10 g/mol. Its IUPAC name is 5-bromo-1,3-benzothiazole-7-carbonitrile.

Molecular Properties

Compound Name5-bromo-1,3-benzothiazole-7-carbonitrile
PubChem CID131449522
Molecular FormulaC8H3BrN2S
Molecular Weight239.10 g/mol
Exact Mass237.92
IUPAC Name5-bromo-1,3-benzothiazole-7-carbonitrile
SMILESN#Cc1cc(Br)cc2ncsc12
InChIInChI=1S/C8H3BrN2S/c9-6-1-5(3-10)8-7(2-6)11-4-12-8/h1-2,4H
InChIKeyDGPCUTUFTMPLAS-UHFFFAOYSA-N
XLogP2.93
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzothiazole-7-carbonitrile
CID 69455274
2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine
CID 83903664
4-bromo-1,3-benzothiazole-7-carbonitrile
CID 131417746
5-methyl-1,3-benzothiazole-6-carbonitrile
CID 129148958
3-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine
CID 83903661
1,3-benzothiazole-5-carbonitrile
CID 10702104
7-bromo-2-chloroquinoline-5-carbonitrile
CID 165134565
2-(7-hydroxy-1,3-benzothiazol-6-yl)benzonitrile
CID 175011567
6-bromo-3-iodo-2-methylindazole-4-carbonitrile
CID 172605984
6-bromo-3-iodo-1-benzothiophene-4-carbonitrile
CID 130926418
5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile
CID 131030749
7-amino-6-bromo-1-benzothiophene-4-carbonitrile
CID 130803419

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-benzothiazole-7-carbonitrile?
The IUPAC name of 5-bromo-1,3-benzothiazole-7-carbonitrile (CID 131449522) is 5-bromo-1,3-benzothiazole-7-carbonitrile.
What is the SMILES notation for 5-bromo-1,3-benzothiazole-7-carbonitrile?
The canonical SMILES for 5-bromo-1,3-benzothiazole-7-carbonitrile is N#Cc1cc(Br)cc2ncsc12.
What is the InChIKey of 5-bromo-1,3-benzothiazole-7-carbonitrile?
The InChIKey is DGPCUTUFTMPLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2S/c9-6-1-5(3-10)8-7(2-6)11-4-12-8/h1-2,4H.
What are the key properties of 5-bromo-1,3-benzothiazole-7-carbonitrile?
5-bromo-1,3-benzothiazole-7-carbonitrile has a molecular weight of 239.10 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-benzothiazole-7-carbonitrile is sourced from PubChem (CID 131449522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).