4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C20H21BrFN7O4S — CID 155516857

About 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155516857) has the molecular formula C20H21BrFN7O4S and a molecular weight of 554.40 g/mol. Its IUPAC name is 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155516857
• Molecular Formula: C20H21BrFN7O4S
• Molecular Weight: 554.40 g/mol
• Exact Mass: 553.05
• IUPAC Name: 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1Cc1ccccc1
• InChI: InChI=1S/C20H21BrFN7O4S/c21-16-12-15(6-7-17(16)22)24-20(25-30)18-19(27-33-26-18)23-8-9-28-10-11-29(34(28,31)32)13-14-4-2-1-3-5-14/h1-7,12,30H,8-11,13H2,(H,23,27)(H,24,25)
• InChIKey: YXMMXOREAIHFHQ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 136.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.40
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 155516857) is 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is O=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1Cc1ccccc1.

What is the InChIKey of 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is YXMMXOREAIHFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN7O4S/c21-16-12-15(6-7-17(16)22)24-20(25-30)18-19(27-33-26-18)23-8-9-28-10-11-29(34(28,31)32)13-14-4-2-1-3-5-14/h1-7,12,30H,8-11,13H2,(H,23,27)(H,24,25).

What are the key properties of 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 554.40 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155516857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).