2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone

C20H14N2O4S — CID 2401625

IUPAC2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H14N2O4S/c23-20(13-26-15-11-9-14(10-12-15)22(24)25)21-16-5-1-3-7-18(16)27-19-8-4-2-6-17(19)21/h1-12H,13H2
InChIKeyUTHCEBFJXVQICL-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.80
Rot. Bonds4

About 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone

2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone (PubChem CID 2401625) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone
PubChem CID2401625
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H14N2O4S/c23-20(13-26-15-11-9-14(10-12-15)22(24)25)21-16-5-1-3-7-18(16)27-19-8-4-2-6-17(19)21/h1-12H,13H2
InChIKeyUTHCEBFJXVQICL-UHFFFAOYSA-N
XLogP4.80
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone (CID 2401625) is 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone is O=C(COc1ccc([N+](=O)[O-])cc1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone?
The InChIKey is UTHCEBFJXVQICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c23-20(13-26-15-11-9-14(10-12-15)22(24)25)21-16-5-1-3-7-18(16)27-19-8-4-2-6-17(19)21/h1-12H,13H2.
What are the key properties of 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone?
2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone has a molecular weight of 378.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 2401625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).