2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane

C15H24BrN2O2S+ — CID 176696276

IUPAC2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane
SMILESCC.CC.Cc1cccc[n+]1C.O=C(O)c1csc(Br)n1
InChIInChI=1S/C7H10N.C4H2BrNO2S.2C2H6/c1-7-5-3-4-6-8(7)2;5-4-6-2(1-9-4)3(7)8;2*1-2/h3-6H,1-2H3;1H,(H,7,8);2*1-2H3/q+1;;;
InChIKeyOLPYYLDALVASSR-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.48
Rot. Bonds1

About 2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane

2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane (PubChem CID 176696276) has the molecular formula C15H24BrN2O2S+ and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane.

Molecular Properties

Compound Name2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane
PubChem CID176696276
Molecular FormulaC15H24BrN2O2S+
Molecular Weight376.34 g/mol
Exact Mass375.07
IUPAC Name2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane
SMILESCC.CC.Cc1cccc[n+]1C.O=C(O)c1csc(Br)n1
InChIInChI=1S/C7H10N.C4H2BrNO2S.2C2H6/c1-7-5-3-4-6-8(7)2;5-4-6-2(1-9-4)3(7)8;2*1-2/h3-6H,1-2H3;1H,(H,7,8);2*1-2H3/q+1;;;
InChIKeyOLPYYLDALVASSR-UHFFFAOYSA-N
XLogP4.48
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethylpyridin-1-ium;methane
CID 162122842
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 116744399
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 43142306
2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39160028
2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 169498576
2-(2-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 82676392
2-(2-methylthiophen-3-yl)-1,3-thiazole-4-carboxylic acid
CID 130581375
2-[ethyl(pyridin-2-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569601

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane?
The IUPAC name of 2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane (CID 176696276) is 2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane.
What is the SMILES notation for 2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane?
The canonical SMILES for 2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane is CC.CC.Cc1cccc[n+]1C.O=C(O)c1csc(Br)n1.
What is the InChIKey of 2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane?
The InChIKey is OLPYYLDALVASSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N.C4H2BrNO2S.2C2H6/c1-7-5-3-4-6-8(7)2;5-4-6-2(1-9-4)3(7)8;2*1-2/h3-6H,1-2H3;1H,(H,7,8);2*1-2H3/q+1;;;.
What are the key properties of 2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane?
2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane has a molecular weight of 376.34 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane is sourced from PubChem (CID 176696276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).