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

C11H17ClN2O2S — CID 22220851

IUPAC2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride
SMILESCC(O)c1scc[n+]1CC(=O)N1CCCC1.[Cl-]
InChIInChI=1S/C11H17N2O2S.ClH/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;1H/q+1;/p-1
InChIKeyPVWAPHSEUJSODU-UHFFFAOYSA-M
MW276.79 g/mol
LogP-2.28
Rot. Bonds3

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

2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride (PubChem CID 22220851) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride
PubChem CID22220851
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Name2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride
SMILESCC(O)c1scc[n+]1CC(=O)N1CCCC1.[Cl-]
InChIInChI=1S/C11H17N2O2S.ClH/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;1H/q+1;/p-1
InChIKeyPVWAPHSEUJSODU-UHFFFAOYSA-M
XLogP-2.28
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 5-2.28
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 chloride?
The IUPAC name of 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride (CID 22220851) is 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride?
The canonical SMILES for 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride is CC(O)c1scc[n+]1CC(=O)N1CCCC1.[Cl-].
What is the InChIKey of 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride?
The InChIKey is PVWAPHSEUJSODU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2O2S.ClH/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;1H/q+1;/p-1.
What are the key properties of 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride?
2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone chloride has a molecular weight of 276.79 g/mol, XLogP of -2.28, 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 chloride is sourced from PubChem (CID 22220851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).