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

C16H17N3O2S2 — CID 168668930

IUPACS-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(-c3csc(N)n3)cc2)C1
InChIInChI=1S/C16H17N3O2S2/c1-10(20)22-8-11-6-15(21)19(7-11)13-4-2-12(3-5-13)14-9-23-16(17)18-14/h2-5,9,11H,6-8H2,1H3,(H2,17,18)
InChIKeyADUYQEARYNRJDO-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.02
Rot. Bonds4

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

S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668930) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668930
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC NameS-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(-c3csc(N)n3)cc2)C1
InChIInChI=1S/C16H17N3O2S2/c1-10(20)22-8-11-6-15(21)19(7-11)13-4-2-12(3-5-13)14-9-23-16(17)18-14/h2-5,9,11H,6-8H2,1H3,(H2,17,18)
InChIKeyADUYQEARYNRJDO-UHFFFAOYSA-N
XLogP3.02
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668940
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-chloropyrrolidin-2-one
CID 168689905
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668936
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269
S-[[1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668263
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666968

Frequently Asked Questions

What is the IUPAC name of S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668930) is S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc(-c3csc(N)n3)cc2)C1.
What is the InChIKey of S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is ADUYQEARYNRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-10(20)22-8-11-6-15(21)19(7-11)13-4-2-12(3-5-13)14-9-23-16(17)18-14/h2-5,9,11H,6-8H2,1H3,(H2,17,18).
What are the key properties of S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 347.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).