3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid

C7H11NO5S — CID 117029890

IUPAC3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid
SMILESCC(CC(=O)O)N1C(=O)CCS1(=O)=O
InChIInChI=1S/C7H11NO5S/c1-5(4-7(10)11)8-6(9)2-3-14(8,12)13/h5H,2-4H2,1H3,(H,10,11)
InChIKeyHXYIUCNVYLPURB-UHFFFAOYSA-N
MW221.23 g/mol
LogP-0.59
Rot. Bonds3

About 3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid

3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid (PubChem CID 117029890) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid
PubChem CID117029890
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid
SMILESCC(CC(=O)O)N1C(=O)CCS1(=O)=O
InChIInChI=1S/C7H11NO5S/c1-5(4-7(10)11)8-6(9)2-3-14(8,12)13/h5H,2-4H2,1H3,(H,10,11)
InChIKeyHXYIUCNVYLPURB-UHFFFAOYSA-N
XLogP-0.59
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid
CID 117030037
2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid
CID 117029892
3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanoic acid
CID 43361089
3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butanoic acid
CID 61071116
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 65298317
3-(4,4-dimethyl-2-oxopiperidin-1-yl)butanoic acid
CID 112546718
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
CID 67414424
3-(2,2,6,6-tetramethyl-3,5-dioxopiperazin-1-yl)butanoic acid
CID 70615236
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168658772
3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid
CID 112545491
3-(2,5-dioxopyrrolidin-1-yl)-3-methylselanylpropanoic acid
CID 88746049
3-[4-(1-hydroxyethyl)piperazin-1-yl]butanoic acid
CID 68522004

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid?
The IUPAC name of 3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid (CID 117029890) is 3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid.
What is the SMILES notation for 3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid?
The canonical SMILES for 3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid is CC(CC(=O)O)N1C(=O)CCS1(=O)=O.
What is the InChIKey of 3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid?
The InChIKey is HXYIUCNVYLPURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-5(4-7(10)11)8-6(9)2-3-14(8,12)13/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid?
3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid has a molecular weight of 221.23 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid is sourced from PubChem (CID 117029890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).