2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid

C12H14N2O4S2 — CID 168704976

IUPAC2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N2CC(SC(C)=O)CC2=O)sc1C(=O)O
InChIInChI=1S/C12H14N2O4S2/c1-3-8-10(11(17)18)20-12(13-8)14-5-7(4-9(14)16)19-6(2)15/h7H,3-5H2,1-2H3,(H,17,18)
InChIKeyHLSSJKSEFINEJY-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.79
Rot. Bonds4

About 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid

2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 168704976) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID168704976
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N2CC(SC(C)=O)CC2=O)sc1C(=O)O
InChIInChI=1S/C12H14N2O4S2/c1-3-8-10(11(17)18)20-12(13-8)14-5-7(4-9(14)16)19-6(2)15/h7H,3-5H2,1-2H3,(H,17,18)
InChIKeyHLSSJKSEFINEJY-UHFFFAOYSA-N
XLogP1.79
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 168713811
S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705609
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid
CID 168707361
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705497
S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705525
S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate
CID 168704766
S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707483
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707351
ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
CID 168704934

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 168704976) is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(N2CC(SC(C)=O)CC2=O)sc1C(=O)O.
What is the InChIKey of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HLSSJKSEFINEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-3-8-10(11(17)18)20-12(13-8)14-5-7(4-9(14)16)19-6(2)15/h7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 168704976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).