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

C13H19BrN2O3S — CID 87925559

IUPAC2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide
SMILESCC(=O)OCCc1scc[n+]1CC(=O)N1CCCC1.[Br-]
InChIInChI=1S/C13H19N2O3S.BrH/c1-11(16)18-8-4-13-15(7-9-19-13)10-12(17)14-5-2-3-6-14;/h7,9H,2-6,8,10H2,1H3;1H/q+1;/p-1
InChIKeyRIGVBQCGOQUXDS-UHFFFAOYSA-M
MW363.28 g/mol
LogP-2.23
Rot. Bonds5

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

2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide (PubChem CID 87925559) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide.

Molecular Properties

Compound Name2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide
PubChem CID87925559
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide
SMILESCC(=O)OCCc1scc[n+]1CC(=O)N1CCCC1.[Br-]
InChIInChI=1S/C13H19N2O3S.BrH/c1-11(16)18-8-4-13-15(7-9-19-13)10-12(17)14-5-2-3-6-14;/h7,9H,2-6,8,10H2,1H3;1H/q+1;/p-1
InChIKeyRIGVBQCGOQUXDS-UHFFFAOYSA-M
XLogP-2.23
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 5-2.23
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 2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide?
The IUPAC name of 2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide (CID 87925559) is 2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide.
What is the SMILES notation for 2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide?
The canonical SMILES for 2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide is CC(=O)OCCc1scc[n+]1CC(=O)N1CCCC1.[Br-].
What is the InChIKey of 2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide?
The InChIKey is RIGVBQCGOQUXDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2O3S.BrH/c1-11(16)18-8-4-13-15(7-9-19-13)10-12(17)14-5-2-3-6-14;/h7,9H,2-6,8,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide?
2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide has a molecular weight of 363.28 g/mol, XLogP of -2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide is sourced from PubChem (CID 87925559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).