ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate

C24H23N3O2S — CID 11091033

IUPACethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate
SMILESCCO/C(=N/NC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C24H23N3O2S/c1-2-29-24(18-10-4-3-5-11-18)26-25-23(28)16-17-27-19-12-6-8-14-21(19)30-22-15-9-7-13-20(22)27/h3-15H,2,16-17H2,1H3,(H,25,28)/b26-24+
InChIKeyAMSJUMIVEYCYBN-SHHOIMCASA-N
MW417.53 g/mol
LogP5.19
Rot. Bonds6

About ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate

ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate (PubChem CID 11091033) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate.

Molecular Properties

Compound Nameethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate
PubChem CID11091033
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Nameethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate
SMILESCCO/C(=N/NC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C24H23N3O2S/c1-2-29-24(18-10-4-3-5-11-18)26-25-23(28)16-17-27-19-12-6-8-14-21(19)30-22-15-9-7-13-20(22)27/h3-15H,2,16-17H2,1H3,(H,25,28)/b26-24+
InChIKeyAMSJUMIVEYCYBN-SHHOIMCASA-N
XLogP5.19
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
3-phenothiazin-10-yl-N'-phenylpropanehydrazide
CID 78775040
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
N-[2-(ethylamino)ethyl]-3-phenothiazin-10-ylpropanamide;hydrochloride
CID 119505196
N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide
CID 112771464
ethoxyphosphanylmethyl 3-phenothiazin-10-ylpropanoate
CID 142057273
N-[(2R)-2-(ethylamino)propyl]-3-phenothiazin-10-ylpropanamide
CID 120655173
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2368197
[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 2357448
ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 34202240
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2111863

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate?
The IUPAC name of ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate (CID 11091033) is ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate.
What is the SMILES notation for ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate?
The canonical SMILES for ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate is CCO/C(=N/NC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1.
What is the InChIKey of ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate?
The InChIKey is AMSJUMIVEYCYBN-SHHOIMCASA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-2-29-24(18-10-4-3-5-11-18)26-25-23(28)16-17-27-19-12-6-8-14-21(19)30-22-15-9-7-13-20(22)27/h3-15H,2,16-17H2,1H3,(H,25,28)/b26-24+.
What are the key properties of ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate?
ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate has a molecular weight of 417.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate is sourced from PubChem (CID 11091033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).