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

C12H10N2O4S — CID 5138717

IUPAC3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)SC(=Cc2cccnc2)C1=O
InChIInChI=1S/C12H10N2O4S/c15-10(16)3-5-14-11(17)9(19-12(14)18)6-8-2-1-4-13-7-8/h1-2,4,6-7H,3,5H2,(H,15,16)
InChIKeyTVBBWDYCBRJBCN-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.59
Rot. Bonds4

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

3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 5138717) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID5138717
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)SC(=Cc2cccnc2)C1=O
InChIInChI=1S/C12H10N2O4S/c15-10(16)3-5-14-11(17)9(19-12(14)18)6-8-2-1-4-13-7-8/h1-2,4,6-7H,3,5H2,(H,15,16)
InChIKeyTVBBWDYCBRJBCN-UHFFFAOYSA-N
XLogP1.59
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.59
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-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
CID 7006718
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
CID 2452713
(5Z)-3-ethyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838800
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
CID 94332221
3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 2385361
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
ethyl 2-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoacetate
CID 2402700
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-methylpyrazine-2-carboxamide
CID 2385938
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 2122433
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
CID 1353143
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 4265995
3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1350695

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid (CID 5138717) is 3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)SC(=Cc2cccnc2)C1=O.
What is the InChIKey of 3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is TVBBWDYCBRJBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c15-10(16)3-5-14-11(17)9(19-12(14)18)6-8-2-1-4-13-7-8/h1-2,4,6-7H,3,5H2,(H,15,16).
What are the key properties of 3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 278.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 5138717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).