methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C7H11NO3S — CID 14941168

IUPACmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCOC(=O)CCN1CCSC1=O
InChIInChI=1S/C7H11NO3S/c1-11-6(9)2-3-8-4-5-12-7(8)10/h2-5H2,1H3
InChIKeyJZARQNNLUMOUIK-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.72
Rot. Bonds3

About methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 14941168) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID14941168
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Namemethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCOC(=O)CCN1CCSC1=O
InChIInChI=1S/C7H11NO3S/c1-11-6(9)2-3-8-4-5-12-7(8)10/h2-5H2,1H3
InChIKeyJZARQNNLUMOUIK-UHFFFAOYSA-N
XLogP0.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 14941168) is methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is COC(=O)CCN1CCSC1=O.
What is the InChIKey of methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is JZARQNNLUMOUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-11-6(9)2-3-8-4-5-12-7(8)10/h2-5H2,1H3.
What are the key properties of methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 189.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 14941168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).