S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate

C15H15N3O2S — CID 168707416

IUPACS-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ncc(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C15H15N3O2S/c1-10(19)21-12-7-14(20)18(9-12)15-16-8-13(17-15)11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,16,17)
InChIKeyUCBFHCMVGBFJQH-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.46
Rot. Bonds3

About S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168707416) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate
PubChem CID168707416
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameS-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ncc(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C15H15N3O2S/c1-10(19)21-12-7-14(20)18(9-12)15-16-8-13(17-15)11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,16,17)
InChIKeyUCBFHCMVGBFJQH-UHFFFAOYSA-N
XLogP2.46
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707483
S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705724
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664274
S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate
CID 168705887
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706845
S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707385
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate (CID 168707416) is S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ncc(-c3ccccc3)[nH]2)C1.
What is the InChIKey of S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is UCBFHCMVGBFJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-10(19)21-12-7-14(20)18(9-12)15-16-8-13(17-15)11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,16,17).
What are the key properties of S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 301.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).