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

C12H11NO4S2 — CID 4273185

IUPAC4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)SC(=Cc2cccs2)C1=O
InChIInChI=1S/C12H11NO4S2/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)
InChIKeyWCWYSRGTYCAAML-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.65
Rot. Bonds5

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

4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 4273185) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID4273185
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Name4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)SC(=Cc2cccs2)C1=O
InChIInChI=1S/C12H11NO4S2/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)
InChIKeyWCWYSRGTYCAAML-UHFFFAOYSA-N
XLogP2.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.65
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

4-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 2026565
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 2447993
4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 5088414
6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16629931
4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 1396325
N-cyclopropyl-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 42261514
7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid
CID 175559743
2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid
CID 6237339
4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 154810590
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 51143857
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 43018863

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid (CID 4273185) is 4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)SC(=Cc2cccs2)C1=O.
What is the InChIKey of 4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is WCWYSRGTYCAAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/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-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 297.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 4273185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).