3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C12H19NO5S — CID 63790593

IUPAC3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)CCC(=O)N1C(CC)SCC1C(=O)O
InChIInChI=1S/C12H19NO5S/c1-3-10-13(8(7-19-10)12(16)17)9(14)5-6-11(15)18-4-2/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyPYKNAMXGZNSMFD-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.09
Rot. Bonds6

About 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63790593) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63790593
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)CCC(=O)N1C(CC)SCC1C(=O)O
InChIInChI=1S/C12H19NO5S/c1-3-10-13(8(7-19-10)12(16)17)9(14)5-6-11(15)18-4-2/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyPYKNAMXGZNSMFD-UHFFFAOYSA-N
XLogP1.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791513
2-ethyl-3-nonanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792526
3-(2-cyclopentylacetyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63791676
2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791672
(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958
2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63951515
3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 81168702
2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid
CID 63791814
3-[(2R)-2-amino-3-methylbutanoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 79013021
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
2-ethyl-3-[(2S)-pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791654

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63790593) is 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCOC(=O)CCC(=O)N1C(CC)SCC1C(=O)O.
What is the InChIKey of 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PYKNAMXGZNSMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-3-10-13(8(7-19-10)12(16)17)9(14)5-6-11(15)18-4-2/h8,10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 289.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63790593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).