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

C14H12BrIN2S — CID 102552436

IUPAC6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
SMILESCC[n+]1ccc(-c2nc3ccc(Br)cc3s2)cc1.[I-]
InChIInChI=1S/C14H12BrN2S.HI/c1-2-17-7-5-10(6-8-17)14-16-12-4-3-11(15)9-13(12)18-14;/h3-9H,2H2,1H3;1H/q+1;/p-1
InChIKeyRJABZARBHKEHSX-UHFFFAOYSA-M
MW447.14 g/mol
LogP1.04
Rot. Bonds2

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

6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide (PubChem CID 102552436) has the molecular formula C14H12BrIN2S and a molecular weight of 447.14 g/mol. Its IUPAC name is 6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide.

Molecular Properties

Compound Name6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
PubChem CID102552436
Molecular FormulaC14H12BrIN2S
Molecular Weight447.14 g/mol
Exact Mass445.89
IUPAC Name6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
SMILESCC[n+]1ccc(-c2nc3ccc(Br)cc3s2)cc1.[I-]
InChIInChI=1S/C14H12BrN2S.HI/c1-2-17-7-5-10(6-8-17)14-16-12-4-3-11(15)9-13(12)18-14;/h3-9H,2H2,1H3;1H/q+1;/p-1
InChIKeyRJABZARBHKEHSX-UHFFFAOYSA-M
XLogP1.04
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.14
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
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4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
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6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole
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6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930219
2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine
CID 79534126
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
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-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide?
The IUPAC name of 6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide (CID 102552436) is 6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide.
What is the SMILES notation for 6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide?
The canonical SMILES for 6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide is CC[n+]1ccc(-c2nc3ccc(Br)cc3s2)cc1.[I-].
What is the InChIKey of 6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide?
The InChIKey is RJABZARBHKEHSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12BrN2S.HI/c1-2-17-7-5-10(6-8-17)14-16-12-4-3-11(15)9-13(12)18-14;/h3-9H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide?
6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide has a molecular weight of 447.14 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide is sourced from PubChem (CID 102552436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).