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

C25H23N3O4S — CID 2357448

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H23N3O4S/c1-17(29)26-18-10-12-19(13-11-18)27-24(30)16-32-25(31)14-15-28-20-6-2-4-8-22(20)33-23-9-5-3-7-21(23)28/h2-13H,14-16H2,1H3,(H,26,29)(H,27,30)
InChIKeyZYJJNYAWOPVLLA-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.82
Rot. Bonds7

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

[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (PubChem CID 2357448) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
PubChem CID2357448
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H23N3O4S/c1-17(29)26-18-10-12-19(13-11-18)27-24(30)16-32-25(31)14-15-28-20-6-2-4-8-22(20)33-23-9-5-3-7-21(23)28/h2-13H,14-16H2,1H3,(H,26,29)(H,27,30)
InChIKeyZYJJNYAWOPVLLA-UHFFFAOYSA-N
XLogP4.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 3274272
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 29169336
[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
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
[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
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4845373
(7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate
CID 2483720
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 4580054
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (CID 2357448) is [2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is CC(=O)Nc1ccc(NC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is ZYJJNYAWOPVLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-17(29)26-18-10-12-19(13-11-18)27-24(30)16-32-25(31)14-15-28-20-6-2-4-8-22(20)33-23-9-5-3-7-21(23)28/h2-13H,14-16H2,1H3,(H,26,29)(H,27,30).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 461.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 2357448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).