[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

C18H16N2O4S — CID 8627664

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESO=C(COC(=O)/C=C/Sc1ccccc1)NNC(=O)c1ccccc1
InChIInChI=1S/C18H16N2O4S/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/h1-12H,13H2,(H,19,21)(H,20,23)/b12-11+
InChIKeyNCJVEONUYHLLAZ-VAWYXSNFSA-N
MW356.40 g/mol
LogP2.30
Rot. Bonds6

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627664) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627664
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESO=C(COC(=O)/C=C/Sc1ccccc1)NNC(=O)c1ccccc1
InChIInChI=1S/C18H16N2O4S/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/h1-12H,13H2,(H,19,21)(H,20,23)/b12-11+
InChIKeyNCJVEONUYHLLAZ-VAWYXSNFSA-N
XLogP2.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
CID 2507898
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627982
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627315
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627861
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627275
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627927
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850485
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627260
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603030
(4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate
CID 8627910

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627664) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is O=C(COC(=O)/C=C/Sc1ccccc1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is NCJVEONUYHLLAZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16N2O4S/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/h1-12H,13H2,(H,19,21)(H,20,23)/b12-11+.
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 356.40 g/mol, XLogP of 2.30, 6 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] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).