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

C7H9NO4S — CID 30059556

IUPAC4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)CSC1=O
InChIInChI=1S/C7H9NO4S/c9-5-4-13-7(12)8(5)3-1-2-6(10)11/h1-4H2,(H,10,11)
InChIKeyMIPVUGUIAJKVCH-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.55
Rot. Bonds4

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

4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid (PubChem CID 30059556) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid
PubChem CID30059556
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)CSC1=O
InChIInChI=1S/C7H9NO4S/c9-5-4-13-7(12)8(5)3-1-2-6(10)11/h1-4H2,(H,10,11)
InChIKeyMIPVUGUIAJKVCH-UHFFFAOYSA-N
XLogP0.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
CID 1565929
3-(2,4-Dioxo-thiazolidin-3-yl)-propionic acid
CID 1938498
(3-Ethyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793672
(3-Methyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793673
2-(3-Ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 59121438
(2,4-Dioxo-3-propyl-1,3-thiazolidin-5-YL)acetic acid
CID 2793671
4-(5-Methyl-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid
CID 4762457
2-Acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 22639894
Methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
CID 43378323
3-(2,5-Dioxo-1-propylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638370
3-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638374
4-Oxo-4-(1,3-thiazolidin-3-yl)butanoic acid
CID 53711986

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid?
The IUPAC name of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid (CID 30059556) is 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid.
What is the SMILES notation for 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid?
The canonical SMILES for 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid is O=C(O)CCCN1C(=O)CSC1=O.
What is the InChIKey of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid?
The InChIKey is MIPVUGUIAJKVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c9-5-4-13-7(12)8(5)3-1-2-6(10)11/h1-4H2,(H,10,11).
What are the key properties of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid?
4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoic acid has a molecular weight of 203.22 g/mol, XLogP of 0.55, 4 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)butanoic acid is sourced from PubChem (CID 30059556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).