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

C11H12N2O3S2 — CID 168669022

IUPACS-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ncc(C=O)s2)C1
InChIInChI=1S/C11H12N2O3S2/c1-7(15)17-6-8-2-10(16)13(4-8)11-12-3-9(5-14)18-11/h3,5,8H,2,4,6H2,1H3
InChIKeyMCCKNMKQOHNQLM-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.59
Rot. Bonds4

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

S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168669022) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168669022
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC NameS-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ncc(C=O)s2)C1
InChIInChI=1S/C11H12N2O3S2/c1-7(15)17-6-8-2-10(16)13(4-8)11-12-3-9(5-14)18-11/h3,5,8H,2,4,6H2,1H3
InChIKeyMCCKNMKQOHNQLM-UHFFFAOYSA-N
XLogP1.59
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668505
S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669088
S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666322
S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667892
S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666589

Frequently Asked Questions

What is the IUPAC name of S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168669022) is S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ncc(C=O)s2)C1.
What is the InChIKey of S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is MCCKNMKQOHNQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c1-7(15)17-6-8-2-10(16)13(4-8)11-12-3-9(5-14)18-11/h3,5,8H,2,4,6H2,1H3.
What are the key properties of S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 284.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168669022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).