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

C17H24BrFN8O4S — CID 155514212

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

N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155514212) has the molecular formula C17H24BrFN8O4S and a molecular weight of 535.40 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155514212
• Molecular Formula: C17H24BrFN8O4S
• Molecular Weight: 535.40 g/mol
• Exact Mass: 534.08
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CN(C)CCN1CCN(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)S1(=O)=O
• InChI: InChI=1S/C17H24BrFN8O4S/c1-25(2)7-8-27-10-9-26(32(27,29)30)6-5-20-16-15(23-31-24-16)17(22-28)21-12-3-4-14(19)13(18)11-12/h3-4,11,28H,5-10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: UOARXWGUGPMRED-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 139.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.40
LogP ≤ 5	0.86
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)-4-[2-[5-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 155514212) is N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CN(C)CCN1CCN(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)S1(=O)=O.

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

The InChIKey is UOARXWGUGPMRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN8O4S/c1-25(2)7-8-27-10-9-26(32(27,29)30)6-5-20-16-15(23-31-24-16)17(22-28)21-12-3-4-14(19)13(18)11-12/h3-4,11,28H,5-10H2,1-2H3,(H,20,24)(H,21,22).

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

N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 535.40 g/mol, XLogP of 0.86, 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)-4-[2-[5-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155514212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).