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

C13H19BrN2O3S — CID 22220848

IUPAC1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide
SMILESCC(=O)OC(C)c1scc[n+]1CC(=O)N1CCCC1.[Br-]
InChIInChI=1S/C13H19N2O3S.BrH/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;1H/q+1;/p-1
InChIKeyODMHXFPSMOBQFV-UHFFFAOYSA-M
MW363.28 g/mol
LogP-1.71
Rot. Bonds4

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

1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide (PubChem CID 22220848) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide.

Molecular Properties

Compound Name1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide
PubChem CID22220848
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide
SMILESCC(=O)OC(C)c1scc[n+]1CC(=O)N1CCCC1.[Br-]
InChIInChI=1S/C13H19N2O3S.BrH/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;1H/q+1;/p-1
InChIKeyODMHXFPSMOBQFV-UHFFFAOYSA-M
XLogP-1.71
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 5-1.71
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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Related Compounds

2-[(2R,6S)-2,6-Dimethylmorpholin-4-YL]-N-[3-(1,3-thiazol-2-YL)propyl]acetamide
CID 118763842
1-[3-(2-Oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate
CID 21021971
Ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate
CID 21021978
2-(1-Hydroxyethyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]thiazolium chloride
CID 22220851
2-[2-(1-Hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-pyrrolidin-1-ylethanone
CID 22220852
(4S,5S)-3-tert-butyl-4-methyl-5-(1,3-thiazol-2-yl)-1,3-oxazolidin-2-one
CID 59135148
(4S,5R)-3-tert-butyl-4-methyl-5-(1,3-thiazol-2-yl)-1,3-oxazolidin-2-one
CID 59135163
(4S,5S)-3-ethyl-4-methyl-5-(1,3-thiazol-2-yl)-1,3-oxazolidin-2-one
CID 70899625
(4S,5R)-3-ethyl-4-methyl-5-(1,3-thiazol-2-yl)-1,3-oxazolidin-2-one
CID 70899626
2-[3-(2-Oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide
CID 87925559
(4S,5S)-3,4-dimethyl-5-(1,3-thiazol-2-yl)-1,3-oxazolidin-2-one
CID 90179085
(4S,5R)-3,4-dimethyl-5-(1,3-thiazol-2-yl)-1,3-oxazolidin-2-one
CID 90179096

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 bromide?
The IUPAC name of 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide (CID 22220848) is 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide.
What is the SMILES notation for 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide?
The canonical SMILES for 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide is CC(=O)OC(C)c1scc[n+]1CC(=O)N1CCCC1.[Br-].
What is the InChIKey of 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide?
The InChIKey is ODMHXFPSMOBQFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2O3S.BrH/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;1H/q+1;/p-1.
What are the key properties of 1-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-3-ium-2-yl]ethyl acetate bromide?
1-[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 -1.71, 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 bromide is sourced from PubChem (CID 22220848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).