4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid

C9H13NO4S — CID 150316398

IUPAC4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid
SMILESCCC(CCN1C(=O)CSC1=O)C(=O)O
InChIInChI=1S/C9H13NO4S/c1-2-6(8(12)13)3-4-10-7(11)5-15-9(10)14/h6H,2-5H2,1H3,(H,12,13)
InChIKeyGMRVHEOHMUBDCS-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.18
Rot. Bonds5

About 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid

4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid (PubChem CID 150316398) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid
PubChem CID150316398
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid
SMILESCCC(CCN1C(=O)CSC1=O)C(=O)O
InChIInChI=1S/C9H13NO4S/c1-2-6(8(12)13)3-4-10-7(11)5-15-9(10)14/h6H,2-5H2,1H3,(H,12,13)
InChIKeyGMRVHEOHMUBDCS-UHFFFAOYSA-N
XLogP1.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid?
The IUPAC name of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid (CID 150316398) is 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid.
What is the SMILES notation for 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid?
The canonical SMILES for 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid is CCC(CCN1C(=O)CSC1=O)C(=O)O.
What is the InChIKey of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid?
The InChIKey is GMRVHEOHMUBDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-2-6(8(12)13)3-4-10-7(11)5-15-9(10)14/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid?
4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid has a molecular weight of 231.27 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid is sourced from PubChem (CID 150316398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).