2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C12H9N2O3S2- — CID 5076837

IUPAC2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCC(C(=O)[O-])N1C(=O)C(=Cc2ccncc2)SC1=S
InChIInChI=1S/C12H10N2O3S2/c1-7(11(16)17)14-10(15)9(19-12(14)18)6-8-2-4-13-5-3-8/h2-7H,1H3,(H,16,17)/p-1
InChIKeyFVENLSZXBOTKBB-UHFFFAOYSA-M
MW293.35 g/mol
LogP0.42
Rot. Bonds3

About 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 5076837) has the molecular formula C12H9N2O3S2- and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID5076837
Molecular FormulaC12H9N2O3S2-
Molecular Weight293.35 g/mol
Exact Mass293.01
IUPAC Name2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCC(C(=O)[O-])N1C(=O)C(=Cc2ccncc2)SC1=S
InChIInChI=1S/C12H10N2O3S2/c1-7(11(16)17)14-10(15)9(19-12(14)18)6-8-2-4-13-5-3-8/h2-7H,1H3,(H,16,17)/p-1
InChIKeyFVENLSZXBOTKBB-UHFFFAOYSA-M
XLogP0.42
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6995796
2-[(5Z)-4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6519860
(2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7206372
(2R)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7657162
(2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152935
2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6996315
(2S)-2-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152975
(2R)-2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1419140
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3110957
3-methyl-2-[4-oxo-5-(pyridin-1-ium-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 3953209
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4049051
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4645597

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 5076837) is 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CC(C(=O)[O-])N1C(=O)C(=Cc2ccncc2)SC1=S.
What is the InChIKey of 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is FVENLSZXBOTKBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2O3S2/c1-7(11(16)17)14-10(15)9(19-12(14)18)6-8-2-4-13-5-3-8/h2-7H,1H3,(H,16,17)/p-1.
What are the key properties of 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 293.35 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 5076837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).