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

C13H14NO2S+ — CID 22220813

IUPAC2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone
SMILESCC(O)c1scc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C13H14NO2S/c1-10(15)13-14(7-8-17-13)9-12(16)11-5-3-2-4-6-11/h2-8,10,15H,9H2,1H3/q+1
InChIKeyKXHRWAWDSDVCGS-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.97
Rot. Bonds4

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

2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone (PubChem CID 22220813) has the molecular formula C13H14NO2S+ and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone
PubChem CID22220813
Molecular FormulaC13H14NO2S+
Molecular Weight248.33 g/mol
Exact Mass248.07
IUPAC Name2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone
SMILESCC(O)c1scc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C13H14NO2S/c1-10(15)13-14(7-8-17-13)9-12(16)11-5-3-2-4-6-11/h2-8,10,15H,9H2,1H3/q+1
InChIKeyKXHRWAWDSDVCGS-UHFFFAOYSA-N
XLogP1.97
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone (CID 22220813) is 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone is CC(O)c1scc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone?
The InChIKey is KXHRWAWDSDVCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO2S/c1-10(15)13-14(7-8-17-13)9-12(16)11-5-3-2-4-6-11/h2-8,10,15H,9H2,1H3/q+1.
What are the key properties of 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone?
2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone has a molecular weight of 248.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone is sourced from PubChem (CID 22220813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).