2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid

C13H11NO5S — CID 43829040

IUPAC2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(/C=C2/SC(=O)NC2=O)c1)C(=O)O
InChIInChI=1S/C13H11NO5S/c1-7(12(16)17)19-9-4-2-3-8(5-9)6-10-11(15)14-13(18)20-10/h2-7H,1H3,(H,16,17)(H,14,15,18)/b10-6+
InChIKeySIJVZOXBEUQXSJ-UXBLZVDNSA-N
MW293.30 g/mol
LogP1.86
Rot. Bonds4

About 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid

2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 43829040) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
PubChem CID43829040
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(/C=C2/SC(=O)NC2=O)c1)C(=O)O
InChIInChI=1S/C13H11NO5S/c1-7(12(16)17)19-9-4-2-3-8(5-9)6-10-11(15)14-13(18)20-10/h2-7H,1H3,(H,16,17)(H,14,15,18)/b10-6+
InChIKeySIJVZOXBEUQXSJ-UXBLZVDNSA-N
XLogP1.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941504
2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 44608840
2-[3-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43826883
2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid
CID 139661481
2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862382
2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861739
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135941379
2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 16634167
2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862393
2-[3-[(E)-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862455
2-[3-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862357

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid (CID 43829040) is 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid is CC(Oc1cccc(/C=C2/SC(=O)NC2=O)c1)C(=O)O.
What is the InChIKey of 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is SIJVZOXBEUQXSJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-7(12(16)17)19-9-4-2-3-8(5-9)6-10-11(15)14-13(18)20-10/h2-7H,1H3,(H,16,17)(H,14,15,18)/b10-6+.
What are the key properties of 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 293.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43829040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).