2-bromo-5-methyl-1,3-benzothiazole

C8H6BrNS — CID 18967133

IUPAC2-bromo-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(Br)nc2c1
InChIInChI=1S/C8H6BrNS/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3
InChIKeySNXHTLZECIBRJP-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.37
Rot. Bonds

About 2-bromo-5-methyl-1,3-benzothiazole

2-bromo-5-methyl-1,3-benzothiazole (PubChem CID 18967133) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 2-bromo-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-bromo-5-methyl-1,3-benzothiazole
PubChem CID18967133
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name2-bromo-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(Br)nc2c1
InChIInChI=1S/C8H6BrNS/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3
InChIKeySNXHTLZECIBRJP-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-1,3-benzothiazole?
The IUPAC name of 2-bromo-5-methyl-1,3-benzothiazole (CID 18967133) is 2-bromo-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-bromo-5-methyl-1,3-benzothiazole?
The canonical SMILES for 2-bromo-5-methyl-1,3-benzothiazole is Cc1ccc2sc(Br)nc2c1.
What is the InChIKey of 2-bromo-5-methyl-1,3-benzothiazole?
The InChIKey is SNXHTLZECIBRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3.
What are the key properties of 2-bromo-5-methyl-1,3-benzothiazole?
2-bromo-5-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 2-bromo-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 18967133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).