[2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

C26H24BrN3O2S2 — CID 87048316

About [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 87048316) has the molecular formula C26H24BrN3O2S2 and a molecular weight of 554.54 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

• Compound Name: [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• PubChem CID: 87048316
• Molecular Formula: C26H24BrN3O2S2
• Molecular Weight: 554.54 g/mol
• Exact Mass: 553.05
• IUPAC Name: [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• SMILES: O=C(Nc1ccccc1Br)C(SC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1
• InChI: InChI=1S/C26H24BrN3O2S2/c27-20-9-4-5-10-21(20)28-25(32)24(18-7-2-1-3-8-18)34-26(33)29-14-17-13-19(16-29)22-11-6-12-23(31)30(22)15-17/h1-12,17,19,24H,13-16H2,(H,28,32)
• InChIKey: FELZZWBOKWTDNQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 87048316) is [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is O=C(Nc1ccccc1Br)C(SC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1.

What is the InChIKey of [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is FELZZWBOKWTDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2S2/c27-20-9-4-5-10-21(20)28-25(32)24(18-7-2-1-3-8-18)34-26(33)29-14-17-13-19(16-29)22-11-6-12-23(31)30(22)15-17/h1-12,17,19,24H,13-16H2,(H,28,32).

What are the key properties of [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 554.54 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 87048316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).