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

C15H15N3O2S2 — CID 168705746

IUPACS-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nnc(-c3cccc(C)c3)s2)C1
InChIInChI=1S/C15H15N3O2S2/c1-9-4-3-5-11(6-9)14-16-17-15(22-14)18-8-12(7-13(18)20)21-10(2)19/h3-6,12H,7-8H2,1-2H3
InChIKeyGVRZHADSPHMTJP-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.90
Rot. Bonds3

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

S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705746) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705746
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC NameS-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nnc(-c3cccc(C)c3)s2)C1
InChIInChI=1S/C15H15N3O2S2/c1-9-4-3-5-11(6-9)14-16-17-15(22-14)18-8-12(7-13(18)20)21-10(2)19/h3-6,12H,7-8H2,1-2H3
InChIKeyGVRZHADSPHMTJP-UHFFFAOYSA-N
XLogP2.90
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.90
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-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707483
[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673489
S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705525
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521
S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705609
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705497
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693
S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707351
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789

Frequently Asked Questions

What is the IUPAC name of S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705746) is S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nnc(-c3cccc(C)c3)s2)C1.
What is the InChIKey of S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is GVRZHADSPHMTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-9-4-3-5-11(6-9)14-16-17-15(22-14)18-8-12(7-13(18)20)21-10(2)19/h3-6,12H,7-8H2,1-2H3.
What are the key properties of S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 333.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).