tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate

C10H17NO3S2 — CID 141459284

IUPACtert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1C(=O)CSC1S
InChIInChI=1S/C10H17NO3S2/c1-6(8(13)14-10(2,3)4)11-7(12)5-16-9(11)15/h6,9,15H,5H2,1-4H3
InChIKeyAGRBWCHEUICWCS-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate

tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate (PubChem CID 141459284) has the molecular formula C10H17NO3S2 and a molecular weight of 263.38 g/mol. Its IUPAC name is tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate
PubChem CID141459284
Molecular FormulaC10H17NO3S2
Molecular Weight263.38 g/mol
Exact Mass263.06
IUPAC Nametert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1C(=O)CSC1S
InChIInChI=1S/C10H17NO3S2/c1-6(8(13)14-10(2,3)4)11-7(12)5-16-9(11)15/h6,9,15H,5H2,1-4H3
InChIKeyAGRBWCHEUICWCS-UHFFFAOYSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoate
CID 66720483
tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 178035777
tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
CID 168707725
tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate
CID 178035800
tert-butyl 2-(3-tert-butylpyrrolidin-1-yl)propanoate
CID 113415029
ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
CID 88515400
tert-butyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 66337928
tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate
CID 156693719
tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 66337564
tert-butyl 2-(2,2-dimethylpyrrolidin-1-yl)propanoate
CID 64688779
tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate
CID 103196641
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate (CID 141459284) is tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate is CC(C(=O)OC(C)(C)C)N1C(=O)CSC1S.
What is the InChIKey of tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is AGRBWCHEUICWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S2/c1-6(8(13)14-10(2,3)4)11-7(12)5-16-9(11)15/h6,9,15H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate?
tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 263.38 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 141459284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).