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

C8H9NO4S — CID 76975008

IUPAC4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1C(=O)CSC1=O
InChIInChI=1S/C8H9NO4S/c1-5(2-7(11)12)3-9-6(10)4-14-8(9)13/h2H,3-4H2,1H3,(H,11,12)
InChIKeyXJAAGZMYBGUFGQ-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.71
Rot. Bonds3

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

4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid (PubChem CID 76975008) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid
PubChem CID76975008
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1C(=O)CSC1=O
InChIInChI=1S/C8H9NO4S/c1-5(2-7(11)12)3-9-6(10)4-14-8(9)13/h2H,3-4H2,1H3,(H,11,12)
InChIKeyXJAAGZMYBGUFGQ-UHFFFAOYSA-N
XLogP0.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid (CID 76975008) is 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1C(=O)CSC1=O.
What is the InChIKey of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid?
The InChIKey is XJAAGZMYBGUFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-5(2-7(11)12)3-9-6(10)4-14-8(9)13/h2H,3-4H2,1H3,(H,11,12).
What are the key properties of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid?
4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid has a molecular weight of 215.23 g/mol, XLogP of 0.71, 3 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)-3-methylbut-2-enoic acid is sourced from PubChem (CID 76975008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).