3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

C9H15NO3S — CID 63793196

IUPAC3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C9H15NO3S/c1-3-4-8(11)10-6(2)14-5-7(10)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyXEZHMVNQKLXOQF-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.16
Rot. Bonds3

About 3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63793196) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63793196
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C9H15NO3S/c1-3-4-8(11)10-6(2)14-5-7(10)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyXEZHMVNQKLXOQF-UHFFFAOYSA-N
XLogP1.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-decanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792861
3-(2-cyclobutylacetyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103161930
2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958
(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 146861544
2-methyl-3-(3-piperidin-4-yloxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63903192
2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792319
2-ethyl-3-nonanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792526
3-(3-ethylpentan-3-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 65042791
2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid
CID 54507182
2-methyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 79279319
2-methyl-3-(2-piperazin-1-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792161

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63793196) is 3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is CCCC(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XEZHMVNQKLXOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-4-8(11)10-6(2)14-5-7(10)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 217.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63793196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).