diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate

C15H16N2O5S — CID 135519480

IUPACdiethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate
SMILESCCOC(=O)C(O)=C(/C=N/C(=S)c1ccncc1)C(=O)OCC
InChIInChI=1S/C15H16N2O5S/c1-3-21-14(19)11(12(18)15(20)22-4-2)9-17-13(23)10-5-7-16-8-6-10/h5-9,18H,3-4H2,1-2H3/b12-11?,17-9+
InChIKeyKZJLLLCJEZNRGN-CJDKVACLSA-N
MW336.37 g/mol
LogP1.77
Rot. Bonds6

About diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate

diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate (PubChem CID 135519480) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate
PubChem CID135519480
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Namediethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate
SMILESCCOC(=O)C(O)=C(/C=N/C(=S)c1ccncc1)C(=O)OCC
InChIInChI=1S/C15H16N2O5S/c1-3-21-14(19)11(12(18)15(20)22-4-2)9-17-13(23)10-5-7-16-8-6-10/h5-9,18H,3-4H2,1-2H3/b12-11?,17-9+
InChIKeyKZJLLLCJEZNRGN-CJDKVACLSA-N
XLogP1.77
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-hydroxy-2-nitroso-3-pyridin-4-ylprop-2-enoate
CID 135541155
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate
CID 135604484
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl (Z)-3-hydroxy-3-pyridin-4-ylprop-2-enoate
CID 54710377
ethyl carbonochloridate;pyridine-4-carboxylic acid
CID 174781214
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135434068
ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate
CID 98572424
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl 2-fluoro-3-oxo-3-pyridin-4-ylpropanoate
CID 10330780

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate?
The IUPAC name of diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate (CID 135519480) is diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate.
What is the SMILES notation for diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate?
The canonical SMILES for diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate is CCOC(=O)C(O)=C(/C=N/C(=S)c1ccncc1)C(=O)OCC.
What is the InChIKey of diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate?
The InChIKey is KZJLLLCJEZNRGN-CJDKVACLSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-3-21-14(19)11(12(18)15(20)22-4-2)9-17-13(23)10-5-7-16-8-6-10/h5-9,18H,3-4H2,1-2H3/b12-11?,17-9+.
What are the key properties of diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate?
diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate has a molecular weight of 336.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate is sourced from PubChem (CID 135519480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).