[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C28H27N3O7S — CID 6084226

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 6084226) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 6084226
• Molecular Formula: C28H27N3O7S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.16
• IUPAC Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc([N+](=O)[O-])cc1)CCC2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C28H27N3O7S/c1-30(21-13-14-39(36,37)17-21)25(32)16-38-28(33)26-22-6-2-3-8-24(22)29-27-19(5-4-7-23(26)27)15-18-9-11-20(12-10-18)31(34)35/h2-3,6,8-12,15,21H,4-5,7,13-14,16-17H2,1H3/b19-15+
• InChIKey: LMDJPOFRTXNYAZ-XDJHFCHBSA-N
• XLogP: 3.82
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 6084226) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc([N+](=O)[O-])cc1)CCC2)C1CCS(=O)(=O)C1.

What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is LMDJPOFRTXNYAZ-XDJHFCHBSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-30(21-13-14-39(36,37)17-21)25(32)16-38-28(33)26-22-6-2-3-8-24(22)29-27-19(5-4-7-23(26)27)15-18-9-11-20(12-10-18)31(34)35/h2-3,6,8-12,15,21H,4-5,7,13-14,16-17H2,1H3/b19-15+.

What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 549.61 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 6084226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).