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

C8H3BrN2S — CID 131417746

IUPAC4-bromo-1,3-benzothiazole-7-carbonitrile
SMILESN#Cc1ccc(Br)c2ncsc12
InChIInChI=1S/C8H3BrN2S/c9-6-2-1-5(3-10)8-7(6)11-4-12-8/h1-2,4H
InChIKeyOBZLKTVJWVFPKA-UHFFFAOYSA-N
MW239.10 g/mol
LogP2.93
Rot. Bonds

About 4-bromo-1,3-benzothiazole-7-carbonitrile

4-bromo-1,3-benzothiazole-7-carbonitrile (PubChem CID 131417746) has the molecular formula C8H3BrN2S and a molecular weight of 239.10 g/mol. Its IUPAC name is 4-bromo-1,3-benzothiazole-7-carbonitrile.

Molecular Properties

Compound Name4-bromo-1,3-benzothiazole-7-carbonitrile
PubChem CID131417746
Molecular FormulaC8H3BrN2S
Molecular Weight239.10 g/mol
Exact Mass237.92
IUPAC Name4-bromo-1,3-benzothiazole-7-carbonitrile
SMILESN#Cc1ccc(Br)c2ncsc12
InChIInChI=1S/C8H3BrN2S/c9-6-2-1-5(3-10)8-7(6)11-4-12-8/h1-2,4H
InChIKeyOBZLKTVJWVFPKA-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

4-bromo-7-(trifluoromethyl)-1,3-benzothiazole
CID 163381240
1,3-benzothiazole-7-carbonitrile
CID 69455274
5-bromo-1,3-benzothiazole-7-carbonitrile
CID 131449522
CID 153373695
CID 153373695
4,7-dibromo-1-benzothiophene-3-carbonitrile
CID 130953719
3-methylthieno[3,2-b]pyridine-7-carbonitrile
CID 135392199
7-bromo-2-chloro-3H-benzimidazole-4-carbonitrile
CID 130779161
7-ethyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
CID 58612187
8-oxo-9H-[1,3]thiazolo[5,4-h]quinoline-7-carbonitrile
CID 69373032
7-bromo-[1,3]thiazolo[4,5-b]pyridine
CID 83835576
2-bromo-5-(dibromomethyl)benzonitrile
CID 134458938
2-(1,3-benzothiazol-4-yloxy)propanedinitrile
CID 119083899

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-benzothiazole-7-carbonitrile?
The IUPAC name of 4-bromo-1,3-benzothiazole-7-carbonitrile (CID 131417746) is 4-bromo-1,3-benzothiazole-7-carbonitrile.
What is the SMILES notation for 4-bromo-1,3-benzothiazole-7-carbonitrile?
The canonical SMILES for 4-bromo-1,3-benzothiazole-7-carbonitrile is N#Cc1ccc(Br)c2ncsc12.
What is the InChIKey of 4-bromo-1,3-benzothiazole-7-carbonitrile?
The InChIKey is OBZLKTVJWVFPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2S/c9-6-2-1-5(3-10)8-7(6)11-4-12-8/h1-2,4H.
What are the key properties of 4-bromo-1,3-benzothiazole-7-carbonitrile?
4-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 4-bromo-1,3-benzothiazole-7-carbonitrile is sourced from PubChem (CID 131417746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).