S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate

C14H13N3O2S2 — CID 168707351

IUPACS-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(-c3ccncc3)cs2)C1
InChIInChI=1S/C14H13N3O2S2/c1-9(18)21-11-6-13(19)17(7-11)14-16-12(8-20-14)10-2-4-15-5-3-10/h2-5,8,11H,6-7H2,1H3
InChIKeyXWKVWZDTGKRAAA-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.59
Rot. Bonds3

About S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168707351) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate
PubChem CID168707351
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameS-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(-c3ccncc3)cs2)C1
InChIInChI=1S/C14H13N3O2S2/c1-9(18)21-11-6-13(19)17(7-11)14-16-12(8-20-14)10-2-4-15-5-3-10/h2-5,8,11H,6-7H2,1H3
InChIKeyXWKVWZDTGKRAAA-UHFFFAOYSA-N
XLogP2.59
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.59
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

4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168689921
S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668940
S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705609
S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707483
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
CID 168689904
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-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706694
S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate
CID 168704766
S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707438

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate (CID 168707351) is S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nc(-c3ccncc3)cs2)C1.
What is the InChIKey of S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is XWKVWZDTGKRAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-9(18)21-11-6-13(19)17(7-11)14-16-12(8-20-14)10-2-4-15-5-3-10/h2-5,8,11H,6-7H2,1H3.
What are the key properties of S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 319.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).