S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate

C17H19N3O2S — CID 168705838

IUPACS-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccccc2-n2ccnc2C)C1
InChIInChI=1S/C17H19N3O2S/c1-12-18-7-8-20(12)16-6-4-3-5-14(16)10-19-11-15(9-17(19)22)23-13(2)21/h3-8,15H,9-11H2,1-2H3
InChIKeyZVCPPADSZUUWAI-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.56
Rot. Bonds4

About S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705838) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705838
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameS-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccccc2-n2ccnc2C)C1
InChIInChI=1S/C17H19N3O2S/c1-12-18-7-8-20(12)16-6-4-3-5-14(16)10-19-11-15(9-17(19)22)23-13(2)21/h3-8,15H,9-11H2,1-2H3
InChIKeyZVCPPADSZUUWAI-UHFFFAOYSA-N
XLogP2.56
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705499
S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706051
S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706989
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 48734949
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
CID 168707029

Frequently Asked Questions

What is the IUPAC name of S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705838) is S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(Cc2ccccc2-n2ccnc2C)C1.
What is the InChIKey of S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is ZVCPPADSZUUWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-18-7-8-20(12)16-6-4-3-5-14(16)10-19-11-15(9-17(19)22)23-13(2)21/h3-8,15H,9-11H2,1-2H3.
What are the key properties of S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 329.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).