4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid

C13H12N2O5S — CID 91508046

IUPAC4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)SC(=Cc2ccc(=O)[nH]c2)C1=O
InChIInChI=1S/C13H12N2O5S/c16-10-4-3-8(7-14-10)6-9-12(19)15(13(20)21-9)5-1-2-11(17)18/h3-4,6-7H,1-2,5H2,(H,14,16)(H,17,18)
InChIKeyCOFFAPRDZHWXMZ-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.28
Rot. Bonds5

About 4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid

4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 91508046) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID91508046
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)SC(=Cc2ccc(=O)[nH]c2)C1=O
InChIInChI=1S/C13H12N2O5S/c16-10-4-3-8(7-14-10)6-9-12(19)15(13(20)21-9)5-1-2-11(17)18/h3-4,6-7H,1-2,5H2,(H,14,16)(H,17,18)
InChIKeyCOFFAPRDZHWXMZ-UHFFFAOYSA-N
XLogP1.28
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.28
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid (CID 91508046) is 4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)SC(=Cc2ccc(=O)[nH]c2)C1=O.
What is the InChIKey of 4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is COFFAPRDZHWXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c16-10-4-3-8(7-14-10)6-9-12(19)15(13(20)21-9)5-1-2-11(17)18/h3-4,6-7H,1-2,5H2,(H,14,16)(H,17,18).
What are the key properties of 4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 308.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-5-[(6-oxo-1H-pyridin-3-yl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 91508046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).