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

C14H19N3O2S2 — CID 168669088

IUPACS-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nnc(C3CCCC3)s2)C1
InChIInChI=1S/C14H19N3O2S2/c1-9(18)20-8-10-6-12(19)17(7-10)14-16-15-13(21-14)11-4-2-3-5-11/h10-11H,2-8H2,1H3
InChIKeyBMUMLOTURIURQR-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.83
Rot. Bonds4

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

S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168669088) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168669088
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC NameS-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nnc(C3CCCC3)s2)C1
InChIInChI=1S/C14H19N3O2S2/c1-9(18)20-8-10-6-12(19)17(7-10)14-16-15-13(21-14)11-4-2-3-5-11/h10-11H,2-8H2,1H3
InChIKeyBMUMLOTURIURQR-UHFFFAOYSA-N
XLogP2.83
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666322
[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674605
S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669022
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665787
methyl 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695521
S-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
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-(4-acetyl-3-methyl-1,2-thiazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666408
S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668940
S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666185

Frequently Asked Questions

What is the IUPAC name of S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168669088) is S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2nnc(C3CCCC3)s2)C1.
What is the InChIKey of S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is BMUMLOTURIURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-9(18)20-8-10-6-12(19)17(7-10)14-16-15-13(21-14)11-4-2-3-5-11/h10-11H,2-8H2,1H3.
What are the key properties of S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 325.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168669088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).