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

C8H6BrNS — CID 118833178

IUPAC4-bromo-7-methyl-1,3-benzothiazole
SMILESCc1ccc(Br)c2ncsc12
InChIInChI=1S/C8H6BrNS/c1-5-2-3-6(9)7-8(5)11-4-10-7/h2-4H,1H3
InChIKeyJAZRNDCZWWFUQT-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.37
Rot. Bonds

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

4-bromo-7-methyl-1,3-benzothiazole (PubChem CID 118833178) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 4-bromo-7-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-7-methyl-1,3-benzothiazole
PubChem CID118833178
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name4-bromo-7-methyl-1,3-benzothiazole
SMILESCc1ccc(Br)c2ncsc12
InChIInChI=1S/C8H6BrNS/c1-5-2-3-6(9)7-8(5)11-4-10-7/h2-4H,1H3
InChIKeyJAZRNDCZWWFUQT-UHFFFAOYSA-N
XLogP3.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromobenzo[d]thiazole
CID 3798911
6-Bromo-4-methyl-1,3-benzothiazole
CID 130838303
2,4-Dibromo-7-methyl-1,3-benzothiazole
CID 130063341
7-Methylbenzo[d]thiazole
CID 15655022
4-Bromo-2-phenylbenzo[d]thiazole
CID 122204671
7-(Trifluoromethyl)benzo[d]thiazole
CID 23323202
4-Fluoro-7-methyl-1,3-benzothiazole
CID 66644765
4-Bromo-6-fluorobenzo[d]thiazole
CID 90417854
6-Bromo-5-(difluoromethyl)-1,3-benzothiazole
CID 91197212
4,6-Difluoro-7-methyl-1,3-benzothiazole
CID 129148952
4,5-Difluoro-7-methyl-1,3-benzothiazole
CID 129148991
4-Bromo-6,7-difluoro-1,3-benzothiazole
CID 141197451

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methyl-1,3-benzothiazole?
The IUPAC name of 4-bromo-7-methyl-1,3-benzothiazole (CID 118833178) is 4-bromo-7-methyl-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-7-methyl-1,3-benzothiazole?
The canonical SMILES for 4-bromo-7-methyl-1,3-benzothiazole is Cc1ccc(Br)c2ncsc12.
What is the InChIKey of 4-bromo-7-methyl-1,3-benzothiazole?
The InChIKey is JAZRNDCZWWFUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c1-5-2-3-6(9)7-8(5)11-4-10-7/h2-4H,1H3.
What are the key properties of 4-bromo-7-methyl-1,3-benzothiazole?
4-bromo-7-methyl-1,3-benzothiazole has a molecular weight of 228.11 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methyl-1,3-benzothiazole is sourced from PubChem (CID 118833178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).