6-bromo-2,1-benzothiazole

C7H4BrNS — CID 57375634

IUPAC6-bromo-2,1-benzothiazole
SMILESBrc1ccc2csnc2c1
InChIInChI=1S/C7H4BrNS/c8-6-2-1-5-4-10-9-7(5)3-6/h1-4H
InChIKeyCLOSTAZFGDZVCS-UHFFFAOYSA-N
MW214.09 g/mol
LogP3.06
Rot. Bonds

About 6-bromo-2,1-benzothiazole

6-bromo-2,1-benzothiazole (PubChem CID 57375634) has the molecular formula C7H4BrNS and a molecular weight of 214.09 g/mol. Its IUPAC name is 6-bromo-2,1-benzothiazole.

Molecular Properties

Compound Name6-bromo-2,1-benzothiazole
PubChem CID57375634
Molecular FormulaC7H4BrNS
Molecular Weight214.09 g/mol
Exact Mass212.92
IUPAC Name6-bromo-2,1-benzothiazole
SMILESBrc1ccc2csnc2c1
InChIInChI=1S/C7H4BrNS/c8-6-2-1-5-4-10-9-7(5)3-6/h1-4H
InChIKeyCLOSTAZFGDZVCS-UHFFFAOYSA-N
XLogP3.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,1-benzothiazole?
The IUPAC name of 6-bromo-2,1-benzothiazole (CID 57375634) is 6-bromo-2,1-benzothiazole.
What is the SMILES notation for 6-bromo-2,1-benzothiazole?
The canonical SMILES for 6-bromo-2,1-benzothiazole is Brc1ccc2csnc2c1.
What is the InChIKey of 6-bromo-2,1-benzothiazole?
The InChIKey is CLOSTAZFGDZVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNS/c8-6-2-1-5-4-10-9-7(5)3-6/h1-4H.
What are the key properties of 6-bromo-2,1-benzothiazole?
6-bromo-2,1-benzothiazole has a molecular weight of 214.09 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,1-benzothiazole is sourced from PubChem (CID 57375634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).