2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid

C8H9NO4S — CID 3159769

IUPAC2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid
SMILESC=CCN1C(=O)SC(CC(=O)O)C1=O
InChIInChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h2,5H,1,3-4H2,(H,10,11)
InChIKeyPNQJWMJTSARPTQ-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.71
Rot. Bonds4

About 2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid

2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid (PubChem CID 3159769) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid
PubChem CID3159769
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid
SMILESC=CCN1C(=O)SC(CC(=O)O)C1=O
InChIInChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h2,5H,1,3-4H2,(H,10,11)
InChIKeyPNQJWMJTSARPTQ-UHFFFAOYSA-N
XLogP0.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Ethyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793672
2-(4-Oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517768
(2,4-Dioxo-3-propyl-1,3-thiazolidin-5-YL)acetic acid
CID 2793671
2-[(5R)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid
CID 1384501
2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid
CID 1384502
2-[(5R)-3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
CID 1384503
2-[(5S)-3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
CID 1384504
2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate
CID 7060646
2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
CID 7060647
2-[(5R)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate
CID 7060648
2-[(5R)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
CID 7060649
Methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 13448607

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid?
The IUPAC name of 2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid (CID 3159769) is 2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid.
What is the SMILES notation for 2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid?
The canonical SMILES for 2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid is C=CCN1C(=O)SC(CC(=O)O)C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid?
The InChIKey is PNQJWMJTSARPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h2,5H,1,3-4H2,(H,10,11).
What are the key properties of 2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid?
2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid has a molecular weight of 215.23 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid is sourced from PubChem (CID 3159769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).