methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

C12H8ClN3O3S — CID 123817096

IUPACmethyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCOC(=O)C(C#N)=C1SCC(=O)N1c1ccnc(Cl)c1
InChIInChI=1S/C12H8ClN3O3S/c1-19-12(18)8(5-14)11-16(10(17)6-20-11)7-2-3-15-9(13)4-7/h2-4H,6H2,1H3
InChIKeyOBRVLLGBDDHPOZ-UHFFFAOYSA-N
MW309.73 g/mol
LogP1.72
Rot. Bonds2

About methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 123817096) has the molecular formula C12H8ClN3O3S and a molecular weight of 309.73 g/mol. Its IUPAC name is methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
PubChem CID123817096
Molecular FormulaC12H8ClN3O3S
Molecular Weight309.73 g/mol
Exact Mass309.00
IUPAC Namemethyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCOC(=O)C(C#N)=C1SCC(=O)N1c1ccnc(Cl)c1
InChIInChI=1S/C12H8ClN3O3S/c1-19-12(18)8(5-14)11-16(10(17)6-20-11)7-2-3-15-9(13)4-7/h2-4H,6H2,1H3
InChIKeyOBRVLLGBDDHPOZ-UHFFFAOYSA-N
XLogP1.72
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (CID 123817096) is methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is COC(=O)C(C#N)=C1SCC(=O)N1c1ccnc(Cl)c1.
What is the InChIKey of methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is OBRVLLGBDDHPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3S/c1-19-12(18)8(5-14)11-16(10(17)6-20-11)7-2-3-15-9(13)4-7/h2-4H,6H2,1H3.
What are the key properties of methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 309.73 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 123817096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).