[2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate

C23H19N3O5S — CID 3274272

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
SMILESO=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O5S/c27-22(24-16-9-11-17(12-10-16)26(29)30)15-31-23(28)13-14-25-18-5-1-3-7-20(18)32-21-8-4-2-6-19(21)25/h1-12H,13-15H2,(H,24,27)
InChIKeyOOBOBWPUECOFMD-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.77
Rot. Bonds7

About [2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate

[2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (PubChem CID 3274272) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
PubChem CID3274272
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
SMILESO=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O5S/c27-22(24-16-9-11-17(12-10-16)26(29)30)15-31-23(28)13-14-25-18-5-1-3-7-20(18)32-21-8-4-2-6-19(21)25/h1-12H,13-15H2,(H,24,27)
InChIKeyOOBOBWPUECOFMD-UHFFFAOYSA-N
XLogP4.77
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 2357448
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 5034950
(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate
CID 23913437
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 29169336
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2368197
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 4648149
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2111863
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (CID 3274272) is [2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is OOBOBWPUECOFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c27-22(24-16-9-11-17(12-10-16)26(29)30)15-31-23(28)13-14-25-18-5-1-3-7-20(18)32-21-8-4-2-6-19(21)25/h1-12H,13-15H2,(H,24,27).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
[2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 449.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 3274272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).