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

C16H21BrFN7O5S — CID 155518865

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-methoxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155518865) has the molecular formula C16H21BrFN7O5S and a molecular weight of 522.36 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-methoxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-methoxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155518865
• Molecular Formula: C16H21BrFN7O5S
• Molecular Weight: 522.36 g/mol
• Exact Mass: 521.05
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-methoxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: COCCN1CCN(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)S1(=O)=O
• InChI: InChI=1S/C16H21BrFN7O5S/c1-29-9-8-25-7-6-24(31(25,27)28)5-4-19-15-14(22-30-23-15)16(21-26)20-11-2-3-13(18)12(17)10-11/h2-3,10,26H,4-9H2,1H3,(H,19,23)(H,20,21)
• InChIKey: NQGJIPSSKWDBFO-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 145.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.36
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-methoxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 155518865) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-methoxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-methoxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is COCCN1CCN(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)S1(=O)=O.

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

The InChIKey is NQGJIPSSKWDBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN7O5S/c1-29-9-8-25-7-6-24(31(25,27)28)5-4-19-15-14(22-30-23-15)16(21-26)20-11-2-3-13(18)12(17)10-11/h2-3,10,26H,4-9H2,1H3,(H,19,23)(H,20,21).

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-methoxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 522.36 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-methoxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155518865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).