5-bromo-6-chloro-1,3-benzothiazole

C7H3BrClNS — CID 162381468

IUPAC5-bromo-6-chloro-1,3-benzothiazole
SMILESClc1cc2scnc2cc1Br
InChIInChI=1S/C7H3BrClNS/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H
InChIKeyTWAACCVASRMIIM-UHFFFAOYSA-N
MW248.53 g/mol
LogP3.71
Rot. Bonds

About 5-bromo-6-chloro-1,3-benzothiazole

5-bromo-6-chloro-1,3-benzothiazole (PubChem CID 162381468) has the molecular formula C7H3BrClNS and a molecular weight of 248.53 g/mol. Its IUPAC name is 5-bromo-6-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name5-bromo-6-chloro-1,3-benzothiazole
PubChem CID162381468
Molecular FormulaC7H3BrClNS
Molecular Weight248.53 g/mol
Exact Mass246.89
IUPAC Name5-bromo-6-chloro-1,3-benzothiazole
SMILESClc1cc2scnc2cc1Br
InChIInChI=1S/C7H3BrClNS/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H
InChIKeyTWAACCVASRMIIM-UHFFFAOYSA-N
XLogP3.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-1,3-benzothiazole?
The IUPAC name of 5-bromo-6-chloro-1,3-benzothiazole (CID 162381468) is 5-bromo-6-chloro-1,3-benzothiazole.
What is the SMILES notation for 5-bromo-6-chloro-1,3-benzothiazole?
The canonical SMILES for 5-bromo-6-chloro-1,3-benzothiazole is Clc1cc2scnc2cc1Br.
What is the InChIKey of 5-bromo-6-chloro-1,3-benzothiazole?
The InChIKey is TWAACCVASRMIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNS/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H.
What are the key properties of 5-bromo-6-chloro-1,3-benzothiazole?
5-bromo-6-chloro-1,3-benzothiazole has a molecular weight of 248.53 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-1,3-benzothiazole is sourced from PubChem (CID 162381468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).