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

C12H9N2O3S2- — CID 6973580

IUPAC3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESO=C([O-])CCN1C(=O)/C(=C\c2ccccn2)SC1=S
InChIInChI=1S/C12H10N2O3S2/c15-10(16)4-6-14-11(17)9(19-12(14)18)7-8-3-1-2-5-13-8/h1-3,5,7H,4,6H2,(H,15,16)/p-1/b9-7+
InChIKeyGGDHYJKMXDEMCC-VQHVLOKHSA-M
MW293.35 g/mol
LogP0.42
Rot. Bonds4

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

3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 6973580) has the molecular formula C12H9N2O3S2- and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID6973580
Molecular FormulaC12H9N2O3S2-
Molecular Weight293.35 g/mol
Exact Mass293.01
IUPAC Name3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESO=C([O-])CCN1C(=O)/C(=C\c2ccccn2)SC1=S
InChIInChI=1S/C12H10N2O3S2/c15-10(16)4-6-14-11(17)9(19-12(14)18)7-8-3-1-2-5-13-8/h1-3,5,7H,4,6H2,(H,15,16)/p-1/b9-7+
InChIKeyGGDHYJKMXDEMCC-VQHVLOKHSA-M
XLogP0.42
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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

methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19166557
2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515299
(5E)-3-butyl-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471045
ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196030
methyl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367749
propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 5190824
propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401483
3-[(5Z)-5-[(2-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9353386
3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 6997309
6-[5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4523857
5-amino-5-oxo-2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 18841682
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468293

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of 3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 6973580) is 3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for 3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for 3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is O=C([O-])CCN1C(=O)/C(=C\c2ccccn2)SC1=S.
What is the InChIKey of 3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is GGDHYJKMXDEMCC-VQHVLOKHSA-M. The full InChI is InChI=1S/C12H10N2O3S2/c15-10(16)4-6-14-11(17)9(19-12(14)18)7-8-3-1-2-5-13-8/h1-3,5,7H,4,6H2,(H,15,16)/p-1/b9-7+.
What are the key properties of 3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 293.35 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 6973580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).