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

C14H13N3O2S2 — CID 168707483

IUPACS-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nnc(-c3ccccc3)s2)C1
InChIInChI=1S/C14H13N3O2S2/c1-9(18)20-11-7-12(19)17(8-11)14-16-15-13(21-14)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyRGMMNCFPUCRJGL-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.59
Rot. Bonds3

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

S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168707483) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
PubChem CID168707483
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameS-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nnc(-c3ccccc3)s2)C1
InChIInChI=1S/C14H13N3O2S2/c1-9(18)20-11-7-12(19)17(8-11)14-16-15-13(21-14)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyRGMMNCFPUCRJGL-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'}

Analyze S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Cyclopentyl-N-(5-p-tolyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 1444816
N-(2-methoxyethyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3230576
N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 70685212
N-Cyclopentyl-N-(5-m-tolyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 1444777
US11014912, Example 63
CID 141757198
US11014912, Example 41
CID 141757215
US11014912, Example 64
CID 141757253
N-(2-Methoxy-ethyl)-N-(5-p-tolyl-[1,3,4]thiadiazol-2-yl)-isobutyramide
CID 3212634
N-(2-methoxyethyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3212635
2-(2,6-Difluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiazolidin-4-one
CID 16728009
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide
CID 1451546
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N,2-dimethylpropanamide
CID 1451547

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate (CID 168707483) is S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nnc(-c3ccccc3)s2)C1.
What is the InChIKey of S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is RGMMNCFPUCRJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-9(18)20-11-7-12(19)17(8-11)14-16-15-13(21-14)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-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-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).