ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate

C10H12N2O4S — CID 168708254

IUPACethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(S)CC2=O)o1
InChIInChI=1S/C10H12N2O4S/c1-2-15-9(14)7-4-11-10(16-7)12-5-6(17)3-8(12)13/h4,6,17H,2-3,5H2,1H3
InChIKeyRPGXDTMPOPKWJR-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.89
Rot. Bonds3

About ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate

ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate (PubChem CID 168708254) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
PubChem CID168708254
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Nameethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(S)CC2=O)o1
InChIInChI=1S/C10H12N2O4S/c1-2-15-9(14)7-4-11-10(16-7)12-5-6(17)3-8(12)13/h4,6,17H,2-3,5H2,1H3
InChIKeyRPGXDTMPOPKWJR-UHFFFAOYSA-N
XLogP0.89
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168704928
ethyl 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708241
ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708231
ethyl 2-methyl-1,3-oxazole-5-carboxylate
CID 12639612
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
CID 168687503
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 168506344
1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709168
methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168708485
ethyl 2-formyl-1,3-oxazole-5-carboxylate
CID 119087702
methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate
CID 168708408
ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 168687479
ethyl 2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 158434340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate (CID 168708254) is ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(N2CC(S)CC2=O)o1.
What is the InChIKey of ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate?
The InChIKey is RPGXDTMPOPKWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-2-15-9(14)7-4-11-10(16-7)12-5-6(17)3-8(12)13/h4,6,17H,2-3,5H2,1H3.
What are the key properties of ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate?
ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate has a molecular weight of 256.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 168708254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).