3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid

C5H7NO3S — CID 84764346

IUPAC3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid
SMILESCN1CC(C(=O)O)SC1=O
InChIInChI=1S/C5H7NO3S/c1-6-2-3(4(7)8)10-5(6)9/h3H,2H2,1H3,(H,7,8)
InChIKeyNJAQJZBUIOYWQO-UHFFFAOYSA-N
MW161.18 g/mol
LogP0.24
Rot. Bonds1

About 3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid

3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid (PubChem CID 84764346) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid
PubChem CID84764346
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid
SMILESCN1CC(C(=O)O)SC1=O
InChIInChI=1S/C5H7NO3S/c1-6-2-3(4(7)8)10-5(6)9/h3H,2H2,1H3,(H,7,8)
InChIKeyNJAQJZBUIOYWQO-UHFFFAOYSA-N
XLogP0.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid (CID 84764346) is 3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid is CN1CC(C(=O)O)SC1=O.
What is the InChIKey of 3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid?
The InChIKey is NJAQJZBUIOYWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c1-6-2-3(4(7)8)10-5(6)9/h3H,2H2,1H3,(H,7,8).
What are the key properties of 3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid?
3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid has a molecular weight of 161.18 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1,3-thiazolidine-5-carboxylic acid is sourced from PubChem (CID 84764346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).