S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C13H16N2O3S2 — CID 168666408

IUPACS-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2snc(C)c2C(C)=O)C1
InChIInChI=1S/C13H16N2O3S2/c1-7-12(8(2)16)13(20-14-7)15-5-10(4-11(15)18)6-19-9(3)17/h10H,4-6H2,1-3H3
InChIKeySCXSBEFAJINCDH-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.29
Rot. Bonds4

About S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666408) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666408
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC NameS-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2snc(C)c2C(C)=O)C1
InChIInChI=1S/C13H16N2O3S2/c1-7-12(8(2)16)13(20-14-7)15-5-10(4-11(15)18)6-19-9(3)17/h10H,4-6H2,1-3H3
InChIKeySCXSBEFAJINCDH-UHFFFAOYSA-N
XLogP2.29
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate with MolForge

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Related Compounds

S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667212
S-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667409
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666589
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056

Frequently Asked Questions

What is the IUPAC name of S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666408) is S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2snc(C)c2C(C)=O)C1.
What is the InChIKey of S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is SCXSBEFAJINCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-7-12(8(2)16)13(20-14-7)15-5-10(4-11(15)18)6-19-9(3)17/h10H,4-6H2,1-3H3.
What are the key properties of S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 312.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).