S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C12H16N2O3S — CID 168667694

IUPACS-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCc2cnco2)C1
InChIInChI=1S/C12H16N2O3S/c1-9(15)18-7-10-4-12(16)14(6-10)3-2-11-5-13-8-17-11/h5,8,10H,2-4,6-7H2,1H3
InChIKeyUWHBXZMWMDDOTH-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.35
Rot. Bonds5

About S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667694) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667694
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameS-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCc2cnco2)C1
InChIInChI=1S/C12H16N2O3S/c1-9(15)18-7-10-4-12(16)14(6-10)3-2-11-5-13-8-17-11/h5,8,10H,2-4,6-7H2,1H3
InChIKeyUWHBXZMWMDDOTH-UHFFFAOYSA-N
XLogP1.35
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709427
S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667707
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667651
S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667851
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425
S-[[5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667670
S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667271
S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667456
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773

Frequently Asked Questions

What is the IUPAC name of S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667694) is S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CCc2cnco2)C1.
What is the InChIKey of S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is UWHBXZMWMDDOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9(15)18-7-10-4-12(16)14(6-10)3-2-11-5-13-8-17-11/h5,8,10H,2-4,6-7H2,1H3.
What are the key properties of S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 268.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).