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

C13H11N2O4S- — CID 7006718

IUPAC4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIInChI=1S/C13H12N2O4S/c16-11(17)4-2-6-15-12(18)10(20-13(15)19)7-9-3-1-5-14-8-9/h1,3,5,7-8H,2,4,6H2,(H,16,17)/p-1/b10-7-
InChIKeyHNILBIMYWFRCFN-YFHOEESVSA-M
MW291.31 g/mol
LogP0.65
Rot. Bonds5

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

4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate (PubChem CID 7006718) has the molecular formula C13H11N2O4S- and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Name4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
PubChem CID7006718
Molecular FormulaC13H11N2O4S-
Molecular Weight291.31 g/mol
Exact Mass291.04
IUPAC Name4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIInChI=1S/C13H12N2O4S/c16-11(17)4-2-6-15-12(18)10(20-13(15)19)7-9-3-1-5-14-8-9/h1,3,5,7-8H,2,4,6H2,(H,16,17)/p-1/b10-7-
InChIKeyHNILBIMYWFRCFN-YFHOEESVSA-M
XLogP0.65
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
(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]-3-phenylpropanamide
CID 2452713
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]-2-phenylsulfanylacetamide
CID 94332221
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
3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2385360
3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3710814
2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 2409706
N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 126175781

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of 4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate (CID 7006718) is 4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for 4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for 4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate is O=C([O-])CCCN1C(=O)S/C(=C\c2cccnc2)C1=O.
What is the InChIKey of 4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is HNILBIMYWFRCFN-YFHOEESVSA-M. The full InChI is InChI=1S/C13H12N2O4S/c16-11(17)4-2-6-15-12(18)10(20-13(15)19)7-9-3-1-5-14-8-9/h1,3,5,7-8H,2,4,6H2,(H,16,17)/p-1/b10-7-.
What are the key properties of 4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate?
4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 291.31 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 7006718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).