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

C16H16N2O2S2 — CID 168668940

IUPACS-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C16H16N2O2S2/c1-11(19)21-9-12-7-15(20)18(8-12)16-17-14(10-22-16)13-5-3-2-4-6-13/h2-6,10,12H,7-9H2,1H3
InChIKeyPYYZRLMSICLGCS-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.44
Rot. Bonds4

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

S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668940) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668940
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC NameS-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C16H16N2O2S2/c1-11(19)21-9-12-7-15(20)18(8-12)16-17-14(10-22-16)13-5-3-2-4-6-13/h2-6,10,12H,7-9H2,1H3
InChIKeyPYYZRLMSICLGCS-UHFFFAOYSA-N
XLogP3.44
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.44
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-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668936
S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668930
4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168661338
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672258
4-(bromomethyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168504450
S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707351
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 168667919
S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667212
4-(chloromethyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168509594
5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-sulfonamide
CID 168719509
4-(bromomethyl)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168506253
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate (CID 168668940) is S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2nc(-c3ccccc3)cs2)C1.
What is the InChIKey of S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is PYYZRLMSICLGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-11(19)21-9-12-7-15(20)18(8-12)16-17-14(10-22-16)13-5-3-2-4-6-13/h2-6,10,12H,7-9H2,1H3.
What are the key properties of S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 332.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).