[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate

C25H23N3O6S — CID 5034950

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (PubChem CID 5034950) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

• Compound Name: [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
• PubChem CID: 5034950
• Molecular Formula: C25H23N3O6S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.13
• IUPAC Name: [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
• SMILES: COc1cc(NC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H23N3O6S/c1-16-13-20(28(31)32)21(33-2)14-17(16)26-24(29)15-34-25(30)11-12-27-18-7-3-5-9-22(18)35-23-10-6-4-8-19(23)27/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,29)
• InChIKey: OSRDZTIGLLGCCG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?

The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (CID 5034950) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.

What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?

The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is COc1cc(NC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c(C)cc1[N+](=O)[O-].

What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?

The InChIKey is OSRDZTIGLLGCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-16-13-20(28(31)32)21(33-2)14-17(16)26-24(29)15-34-25(30)11-12-27-18-7-3-5-9-22(18)35-23-10-6-4-8-19(23)27/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,29).

What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 493.54 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 5034950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).