6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole

C13H10BrN2S+ — CID 100817889

IUPAC6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole
SMILESC[n+]1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C13H10BrN2S/c1-16-6-4-9(5-7-16)13-15-11-3-2-10(14)8-12(11)17-13/h2-8H,1H3/q+1
InChIKeyVGQFLQAVGXVNEP-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.55
Rot. Bonds1

About 6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole

6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole (PubChem CID 100817889) has the molecular formula C13H10BrN2S+ and a molecular weight of 306.21 g/mol. Its IUPAC name is 6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole
PubChem CID100817889
Molecular FormulaC13H10BrN2S+
Molecular Weight306.21 g/mol
Exact Mass304.97
IUPAC Name6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole
SMILESC[n+]1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C13H10BrN2S/c1-16-6-4-9(5-7-16)13-15-11-3-2-10(14)8-12(11)17-13/h2-8H,1H3/q+1
InChIKeyVGQFLQAVGXVNEP-UHFFFAOYSA-N
XLogP3.55
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.55
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

6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
CID 102552436
6-bromo-2-(1-propylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
CID 102552437
6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
CID 67438719
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole
CID 100817920
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole
CID 67404846
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930219
2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
CID 95910629
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
6-bromo-2-(2,3-dihydro-1H-indol-5-yl)-1,3-benzothiazole
CID 79533596

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole (CID 100817889) is 6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole is C[n+]1ccc(-c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of 6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole?
The InChIKey is VGQFLQAVGXVNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN2S/c1-16-6-4-9(5-7-16)13-15-11-3-2-10(14)8-12(11)17-13/h2-8H,1H3/q+1.
What are the key properties of 6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole?
6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole has a molecular weight of 306.21 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 100817889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).