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

C15H19BrFN7O5S — CID 155525338

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-hydroxyethyl)-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-hydroxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155525338) has the molecular formula C15H19BrFN7O5S and a molecular weight of 508.33 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-hydroxyethyl)-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-hydroxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155525338
• Molecular Formula: C15H19BrFN7O5S
• Molecular Weight: 508.33 g/mol
• Exact Mass: 507.03
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-hydroxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=S1(=O)N(CCO)CCN1CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C15H19BrFN7O5S/c16-11-9-10(1-2-12(11)17)19-15(20-26)13-14(22-29-21-13)18-3-4-23-5-6-24(7-8-25)30(23,27)28/h1-2,9,25-26H,3-8H2,(H,18,22)(H,19,20)
• InChIKey: XICLIDUMPNNCAD-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 156.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.33
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
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-hydroxyethyl)-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-hydroxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 155525338) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is O=S1(=O)N(CCO)CCN1CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

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

The InChIKey is XICLIDUMPNNCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN7O5S/c16-11-9-10(1-2-12(11)17)19-15(20-26)13-14(22-29-21-13)18-3-4-23-5-6-24(7-8-25)30(23,27)28/h1-2,9,25-26H,3-8H2,(H,18,22)(H,19,20).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-hydroxyethyl)-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-hydroxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 508.33 g/mol, XLogP of 0.29, 8 rotatable bonds, 4 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-hydroxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155525338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).