4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

C12H11NO5S — CID 5088414

IUPAC4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)SC(=Cc2ccco2)C1=O
InChIInChI=1S/C12H11NO5S/c14-10(15)4-1-5-13-11(16)9(19-12(13)17)7-8-3-2-6-18-8/h2-3,6-7H,1,4-5H2,(H,14,15)
InChIKeyHOLBEDDZPQNNKJ-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.18
Rot. Bonds5

About 4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 5088414) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID5088414
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)SC(=Cc2ccco2)C1=O
InChIInChI=1S/C12H11NO5S/c14-10(15)4-1-5-13-11(16)9(19-12(13)17)7-8-3-2-6-18-8/h2-3,6-7H,1,4-5H2,(H,14,15)
InChIKeyHOLBEDDZPQNNKJ-UHFFFAOYSA-N
XLogP2.18
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid
CID 175559743
10-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429325
(5Z)-5-benzylidene-3-[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2331027
3-ethyl-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 4760530
4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 4273185
4-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 2026565
3-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629920
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
6-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3723763
N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204352
3-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 51434961
5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione
CID 4897672

Frequently Asked Questions

What is the IUPAC name of 4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (CID 5088414) is 4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)SC(=Cc2ccco2)C1=O.
What is the InChIKey of 4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is HOLBEDDZPQNNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c14-10(15)4-1-5-13-11(16)9(19-12(13)17)7-8-3-2-6-18-8/h2-3,6-7H,1,4-5H2,(H,14,15).
What are the key properties of 4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 281.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 5088414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).