ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate

C11H16N4O4S — CID 6060895

IUPACethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate
SMILESCCOC(=O)C/C(C)=N\Nc1snnc1C(=O)OCC
InChIInChI=1S/C11H16N4O4S/c1-4-18-8(16)6-7(3)12-14-10-9(13-15-20-10)11(17)19-5-2/h14H,4-6H2,1-3H3/b12-7-
InChIKeyVYSOMJOTDNPZNR-GHXNOFRVSA-N
MW300.34 g/mol
LogP1.46
Rot. Bonds7

About ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate

ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate (PubChem CID 6060895) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate
PubChem CID6060895
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Nameethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate
SMILESCCOC(=O)C/C(C)=N\Nc1snnc1C(=O)OCC
InChIInChI=1S/C11H16N4O4S/c1-4-18-8(16)6-7(3)12-14-10-9(13-15-20-10)11(17)19-5-2/h14H,4-6H2,1-3H3/b12-7-
InChIKeyVYSOMJOTDNPZNR-GHXNOFRVSA-N
XLogP1.46
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate (CID 6060895) is ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate is CCOC(=O)C/C(C)=N\Nc1snnc1C(=O)OCC.
What is the InChIKey of ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate?
The InChIKey is VYSOMJOTDNPZNR-GHXNOFRVSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-4-18-8(16)6-7(3)12-14-10-9(13-15-20-10)11(17)19-5-2/h14H,4-6H2,1-3H3/b12-7-.
What are the key properties of ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate?
ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2Z)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]thiadiazole-4-carboxylate is sourced from PubChem (CID 6060895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).