2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide

C14H16BrNO2S — CID 68851880

IUPAC2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide
SMILESCc1[nH+]c(CC(=O)c2ccccc2)sc1CCO.[Br-]
InChIInChI=1S/C14H15NO2S.BrH/c1-10-13(7-8-16)18-14(15-10)9-12(17)11-5-3-2-4-6-11;/h2-6,16H,7-9H2,1H3;1H
InChIKeyQZNIGMBQSPRJMA-UHFFFAOYSA-N
MW342.26 g/mol
LogP-1.17
Rot. Bonds5

About 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide

2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide (PubChem CID 68851880) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide
PubChem CID68851880
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Name2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide
SMILESCc1[nH+]c(CC(=O)c2ccccc2)sc1CCO.[Br-]
InChIInChI=1S/C14H15NO2S.BrH/c1-10-13(7-8-16)18-14(15-10)9-12(17)11-5-3-2-4-6-11;/h2-6,16H,7-9H2,1H3;1H
InChIKeyQZNIGMBQSPRJMA-UHFFFAOYSA-N
XLogP-1.17
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone
CID 22747228
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
benzene;2-hydroxy-1-phenylethanone
CID 174663024
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-phenylethanone;hydrobromide
CID 174879579
CID 6332799
CID 6332799
azane;2-hydroxy-1-phenylethanone
CID 161228887
1-phenyl(111C)propan-1-one
CID 11159350
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
bis(4-methylphenyl)-phenacylsulfanium
CID 86158777
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide
CID 87925347

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide (CID 68851880) is 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide is Cc1[nH+]c(CC(=O)c2ccccc2)sc1CCO.[Br-].
What is the InChIKey of 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide?
The InChIKey is QZNIGMBQSPRJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S.BrH/c1-10-13(7-8-16)18-14(15-10)9-12(17)11-5-3-2-4-6-11;/h2-6,16H,7-9H2,1H3;1H.
What are the key properties of 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide?
2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide has a molecular weight of 342.26 g/mol, XLogP of -1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide is sourced from PubChem (CID 68851880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).