ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate

C12H14N2O5S — CID 168704928

IUPACethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(SC(C)=O)CC2=O)o1
InChIInChI=1S/C12H14N2O5S/c1-3-18-11(17)9-5-13-12(19-9)14-6-8(4-10(14)16)20-7(2)15/h5,8H,3-4,6H2,1-2H3
InChIKeyMFGFOCCMNHGARL-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.24
Rot. Bonds4

About ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate

ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate (PubChem CID 168704928) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
PubChem CID168704928
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Nameethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(SC(C)=O)CC2=O)o1
InChIInChI=1S/C12H14N2O5S/c1-3-18-11(17)9-5-13-12(19-9)14-6-8(4-10(14)16)20-7(2)15/h5,8H,3-4,6H2,1-2H3
InChIKeyMFGFOCCMNHGARL-UHFFFAOYSA-N
XLogP1.24
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168708254
ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
CID 168704934
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705604
S-[1-(5-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705434
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705451
S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705828
S-[1-(5-bromopyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706952
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 168706954
S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705721

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate (CID 168704928) is ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(N2CC(SC(C)=O)CC2=O)o1.
What is the InChIKey of ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate?
The InChIKey is MFGFOCCMNHGARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-3-18-11(17)9-5-13-12(19-9)14-6-8(4-10(14)16)20-7(2)15/h5,8H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate?
ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate has a molecular weight of 298.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 168704928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).