1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid

C22H20AsF3N4O3S — CID 173168705

About 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid

1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid (PubChem CID 173168705) has the molecular formula C22H20AsF3N4O3S and a molecular weight of 552.41 g/mol. Its IUPAC name is 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid
• PubChem CID: 173168705
• Molecular Formula: C22H20AsF3N4O3S
• Molecular Weight: 552.41 g/mol
• Exact Mass: 552.04
• IUPAC Name: 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid
• SMILES: CC[As](Cc1ccccc1)C(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H19AsN4OS.C2HF3O2/c1-2-21(11-14-6-4-3-5-7-14)20(26)23-15-8-9-16-17(10-15)25-19(24-16)18-12-27-13-22-18;3-2(4,5)1(6)7/h3-10,12-13H,2,11H2,1H3,(H,23,26)(H,24,25);(H,6,7)
• InChIKey: DYUADLOHLLOSOC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.41
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid (CID 173168705) is 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid is CC[As](Cc1ccccc1)C(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid?

The InChIKey is DYUADLOHLLOSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19AsN4OS.C2HF3O2/c1-2-21(11-14-6-4-3-5-7-14)20(26)23-15-8-9-16-17(10-15)25-19(24-16)18-12-27-13-22-18;3-2(4,5)1(6)7/h3-10,12-13H,2,11H2,1H3,(H,23,26)(H,24,25);(H,6,7).

What are the key properties of 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid?

1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.41 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173168705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).