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

C13H14BrNO2S — CID 87925347

IUPAC2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccsc1CCO)c1ccccc1.[Br-]
InChIInChI=1S/C13H14NO2S.BrH/c15-8-6-13-14(7-9-17-13)10-12(16)11-4-2-1-3-5-11;/h1-5,7,9,15H,6,8,10H2;1H/q+1;/p-1
InChIKeyPKSQJGKXOUJIBG-UHFFFAOYSA-M
MW328.23 g/mol
LogP-1.54
Rot. Bonds5

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

2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide (PubChem CID 87925347) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide
PubChem CID87925347
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC Name2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccsc1CCO)c1ccccc1.[Br-]
InChIInChI=1S/C13H14NO2S.BrH/c15-8-6-13-14(7-9-17-13)10-12(16)11-4-2-1-3-5-11;/h1-5,7,9,15H,6,8,10H2;1H/q+1;/p-1
InChIKeyPKSQJGKXOUJIBG-UHFFFAOYSA-M
XLogP-1.54
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 5-1.54
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

2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
CID 22220741
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide
CID 172746376
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 12747341
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide
CID 87377730
1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone
CID 13412718
2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide
CID 11948764

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide (CID 87925347) is 2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide is O=C(C[n+]1ccsc1CCO)c1ccccc1.[Br-].
What is the InChIKey of 2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide?
The InChIKey is PKSQJGKXOUJIBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO2S.BrH/c15-8-6-13-14(7-9-17-13)10-12(16)11-4-2-1-3-5-11;/h1-5,7,9,15H,6,8,10H2;1H/q+1;/p-1.
What are the key properties of 2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide?
2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide has a molecular weight of 328.23 g/mol, XLogP of -1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide is sourced from PubChem (CID 87925347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).