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

C13H12N2O3S2 — CID 19166557

IUPACmethyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)CCN1C(=O)/C(=C/c2ccccn2)SC1=S
InChIInChI=1S/C13H12N2O3S2/c1-18-11(16)5-7-15-12(17)10(20-13(15)19)8-9-4-2-3-6-14-9/h2-4,6,8H,5,7H2,1H3/b10-8-
InChIKeyXFMDOLFYFNWMCJ-NTMALXAHSA-N
MW308.38 g/mol
LogP1.85
Rot. Bonds4

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

methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 19166557) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID19166557
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Namemethyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)CCN1C(=O)/C(=C/c2ccccn2)SC1=S
InChIInChI=1S/C13H12N2O3S2/c1-18-11(16)5-7-15-12(17)10(20-13(15)19)8-9-4-2-3-6-14-9/h2-4,6,8H,5,7H2,1H3/b10-8-
InChIKeyXFMDOLFYFNWMCJ-NTMALXAHSA-N
XLogP1.85
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.85
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'}

Analyze methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate with MolForge

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Related Compounds

methyl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367749
3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6973580
ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196030
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
(5E)-3-butyl-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471045
2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515299
methyl 3-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198573
methyl 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoate
CID 2851280
methyl 3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19172927
methyl 4-[(5Z)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182660
methyl 6-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2788704

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 19166557) is methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is COC(=O)CCN1C(=O)/C(=C/c2ccccn2)SC1=S.
What is the InChIKey of methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is XFMDOLFYFNWMCJ-NTMALXAHSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-18-11(16)5-7-15-12(17)10(20-13(15)19)8-9-4-2-3-6-14-9/h2-4,6,8H,5,7H2,1H3/b10-8-.
What are the key properties of methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 308.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 19166557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).