1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate

C13H19N2O3S+ — CID 21021971

IUPAC1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate
SMILESCC(=O)OC(C)c1scc[n+]1CC(=O)N1CCCC1
InChIInChI=1S/C13H19N2O3S/c1-10(18-11(2)16)13-15(7-8-19-13)9-12(17)14-5-3-4-6-14/h7-8,10H,3-6,9H2,1-2H3/q+1
InChIKeyFBOIMXHZSJGFLC-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.28
Rot. Bonds4

About 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate

1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate (PubChem CID 21021971) has the molecular formula C13H19N2O3S+ and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate.

Molecular Properties

Compound Name1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate
PubChem CID21021971
Molecular FormulaC13H19N2O3S+
Molecular Weight283.37 g/mol
Exact Mass283.11
IUPAC Name1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate
SMILESCC(=O)OC(C)c1scc[n+]1CC(=O)N1CCCC1
InChIInChI=1S/C13H19N2O3S/c1-10(18-11(2)16)13-15(7-8-19-13)9-12(17)14-5-3-4-6-14/h7-8,10H,3-6,9H2,1-2H3/q+1
InChIKeyFBOIMXHZSJGFLC-UHFFFAOYSA-N
XLogP1.28
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate?
The IUPAC name of 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate (CID 21021971) is 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate.
What is the SMILES notation for 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate?
The canonical SMILES for 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate is CC(=O)OC(C)c1scc[n+]1CC(=O)N1CCCC1.
What is the InChIKey of 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate?
The InChIKey is FBOIMXHZSJGFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O3S/c1-10(18-11(2)16)13-15(7-8-19-13)9-12(17)14-5-3-4-6-14/h7-8,10H,3-6,9H2,1-2H3/q+1.
What are the key properties of 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate?
1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate has a molecular weight of 283.37 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate is sourced from PubChem (CID 21021971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).