3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid

C7H11NO3S — CID 91703024

IUPAC3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid
SMILESCC(=O)N1CCSC1(C)C(=O)O
InChIInChI=1S/C7H11NO3S/c1-5(9)8-3-4-12-7(8,2)6(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyDCDUVEXSLGASSJ-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.38
Rot. Bonds1

About 3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid

3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid (PubChem CID 91703024) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid
PubChem CID91703024
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid
SMILESCC(=O)N1CCSC1(C)C(=O)O
InChIInChI=1S/C7H11NO3S/c1-5(9)8-3-4-12-7(8,2)6(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyDCDUVEXSLGASSJ-UHFFFAOYSA-N
XLogP0.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid (CID 91703024) is 3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid is CC(=O)N1CCSC1(C)C(=O)O.
What is the InChIKey of 3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is DCDUVEXSLGASSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-5(9)8-3-4-12-7(8,2)6(10)11/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid?
3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 189.24 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 91703024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).