[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate

C24H21N3O4S — CID 29169336

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
SMILESO=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)NNC(=O)c1ccccc1
InChIInChI=1S/C24H21N3O4S/c28-22(25-26-24(30)17-8-2-1-3-9-17)16-31-23(29)14-15-27-18-10-4-6-12-20(18)32-21-13-7-5-11-19(21)27/h1-13H,14-16H2,(H,25,28)(H,26,30)
InChIKeyIGGAMZDYWYAODN-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.68
Rot. Bonds6

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (PubChem CID 29169336) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
PubChem CID29169336
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
SMILESO=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)NNC(=O)c1ccccc1
InChIInChI=1S/C24H21N3O4S/c28-22(25-26-24(30)17-8-2-1-3-9-17)16-31-23(29)14-15-27-18-10-4-6-12-20(18)32-21-13-7-5-11-19(21)27/h1-13H,14-16H2,(H,25,28)(H,26,30)
InChIKeyIGGAMZDYWYAODN-UHFFFAOYSA-N
XLogP3.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 4648149
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2368197
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 2357448
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 5185612
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2111863
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
[2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 3274272
3-phenothiazin-10-yl-N'-phenylpropanehydrazide
CID 78775040
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 4580054
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylpentanoate
CID 7848039
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (CID 29169336) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is IGGAMZDYWYAODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c28-22(25-26-24(30)17-8-2-1-3-9-17)16-31-23(29)14-15-27-18-10-4-6-12-20(18)32-21-13-7-5-11-19(21)27/h1-13H,14-16H2,(H,25,28)(H,26,30).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 447.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 29169336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).