2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole

C13H9BrClN2S+ — CID 100817920

IUPAC2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole
SMILESC[n+]1cc(Br)cc(-c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C13H9BrClN2S/c1-17-6-8(4-9(14)7-17)13-16-11-3-2-10(15)5-12(11)18-13/h2-7H,1H3/q+1
InChIKeyQROWJKKTXLJOFJ-UHFFFAOYSA-N
MW340.65 g/mol
LogP4.20
Rot. Bonds1

About 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole

2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole (PubChem CID 100817920) has the molecular formula C13H9BrClN2S+ and a molecular weight of 340.65 g/mol. Its IUPAC name is 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole
PubChem CID100817920
Molecular FormulaC13H9BrClN2S+
Molecular Weight340.65 g/mol
Exact Mass338.94
IUPAC Name2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole
SMILESC[n+]1cc(Br)cc(-c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C13H9BrClN2S/c1-17-6-8(4-9(14)7-17)13-16-11-3-2-10(15)5-12(11)18-13/h2-7H,1H3/q+1
InChIKeyQROWJKKTXLJOFJ-UHFFFAOYSA-N
XLogP4.20
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
CID 95910629
6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole
CID 100817889
4-(6-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 45361803
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
5-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxyaniline
CID 79527850
2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
6-chloro-2-(2-fluoro-5-methylphenyl)-1,3-benzothiazole
CID 102236319
3-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylbenzamide
CID 39826228
6-fluoro-2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50850082
6-chloro-2-(2-methoxy-6-methylphenyl)-1,3-benzothiazole
CID 134862335

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole?
The IUPAC name of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole (CID 100817920) is 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole?
The canonical SMILES for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole is C[n+]1cc(Br)cc(-c2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole?
The InChIKey is QROWJKKTXLJOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN2S/c1-17-6-8(4-9(14)7-17)13-16-11-3-2-10(15)5-12(11)18-13/h2-7H,1H3/q+1.
What are the key properties of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole?
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole has a molecular weight of 340.65 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole is sourced from PubChem (CID 100817920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).