[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate

C18H18N2O4S — CID 2437119

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NNC(=O)c1ccccc1
InChIInChI=1S/C18H18N2O4S/c21-16(19-20-18(23)14-7-3-1-4-8-14)13-24-17(22)11-12-25-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,21)(H,20,23)
InChIKeyHQQNUEWEZRYKCY-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.17
Rot. Bonds7

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2437119) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2437119
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NNC(=O)c1ccccc1
InChIInChI=1S/C18H18N2O4S/c21-16(19-20-18(23)14-7-3-1-4-8-14)13-24-17(22)11-12-25-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,21)(H,20,23)
InChIKeyHQQNUEWEZRYKCY-UHFFFAOYSA-N
XLogP2.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylpentanoate
CID 7848039
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
CID 9491705
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627664
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583376
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55315732
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 27915905
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2531583
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
CID 8853703
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2437119) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is HQQNUEWEZRYKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-16(19-20-18(23)14-7-3-1-4-8-14)13-24-17(22)11-12-25-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,21)(H,20,23).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 358.42 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2437119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).