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

C11H17N2O2S+ — CID 22220852

IUPAC2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(O)c1scc[n+]1CC(=O)N1CCCC1
InChIInChI=1S/C11H17N2O2S/c1-9(14)11-13(6-7-16-11)8-10(15)12-4-2-3-5-12/h6-7,9,14H,2-5,8H2,1H3/q+1
InChIKeyXZXLSRBDEMJEBS-UHFFFAOYSA-N
MW241.34 g/mol
LogP0.71
Rot. Bonds3

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

2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 22220852) has the molecular formula C11H17N2O2S+ and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone
PubChem CID22220852
Molecular FormulaC11H17N2O2S+
Molecular Weight241.34 g/mol
Exact Mass241.10
IUPAC Name2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(O)c1scc[n+]1CC(=O)N1CCCC1
InChIInChI=1S/C11H17N2O2S/c1-9(14)11-13(6-7-16-11)8-10(15)12-4-2-3-5-12/h6-7,9,14H,2-5,8H2,1H3/q+1
InChIKeyXZXLSRBDEMJEBS-UHFFFAOYSA-N
XLogP0.71
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 50.71
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-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone (CID 22220852) is 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone is CC(O)c1scc[n+]1CC(=O)N1CCCC1.
What is the InChIKey of 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XZXLSRBDEMJEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O2S/c1-9(14)11-13(6-7-16-11)8-10(15)12-4-2-3-5-12/h6-7,9,14H,2-5,8H2,1H3/q+1.
What are the key properties of 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone?
2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 241.34 g/mol, XLogP of 0.71, 3 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 22220852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).