ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate

C13H13N3O3S — CID 1077164

IUPACethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NNC(=O)c2ccccc2)n1
InChIInChI=1S/C13H13N3O3S/c1-2-19-12(18)10-8-20-13(14-10)16-15-11(17)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,16)(H,15,17)
InChIKeyKGRHRZZIYMULFK-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate

ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate (PubChem CID 1077164) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate
PubChem CID1077164
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Nameethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NNC(=O)c2ccccc2)n1
InChIInChI=1S/C13H13N3O3S/c1-2-19-12(18)10-8-20-13(14-10)16-15-11(17)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,16)(H,15,17)
InChIKeyKGRHRZZIYMULFK-UHFFFAOYSA-N
XLogP2.08
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate (CID 1077164) is ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NNC(=O)c2ccccc2)n1.
What is the InChIKey of ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate?
The InChIKey is KGRHRZZIYMULFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-2-19-12(18)10-8-20-13(14-10)16-15-11(17)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,16)(H,15,17).
What are the key properties of ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-benzoylhydrazinyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1077164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).