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

C13H14Cl2FN7O4S — CID 155558872

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

N'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155558872) has the molecular formula C13H14Cl2FN7O4S and a molecular weight of 454.27 g/mol. Its IUPAC name is N'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155558872
• Molecular Formula: C13H14Cl2FN7O4S
• Molecular Weight: 454.27 g/mol
• Exact Mass: 453.02
• IUPAC Name: N'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=S1(=O)NCCN1CCNc1nonc1/C(=N/c1cc(Cl)c(F)c(Cl)c1)NO
• InChI: InChI=1S/C13H14Cl2FN7O4S/c14-8-5-7(6-9(15)10(8)16)19-13(20-24)11-12(22-27-21-11)17-1-3-23-4-2-18-28(23,25)26/h5-6,18,24H,1-4H2,(H,17,22)(H,19,20)
• InChIKey: AHDJHFYALBQWOG-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 144.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.27
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 155558872) is N'-(3,5-dichloro-4-fluorophenyl)-4-[2-(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'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is O=S1(=O)NCCN1CCNc1nonc1/C(=N/c1cc(Cl)c(F)c(Cl)c1)NO.

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

The InChIKey is AHDJHFYALBQWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN7O4S/c14-8-5-7(6-9(15)10(8)16)19-13(20-24)11-12(22-27-21-11)17-1-3-23-4-2-18-28(23,25)26/h5-6,18,24H,1-4H2,(H,17,22)(H,19,20).

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

N'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 454.27 g/mol, XLogP of 1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155558872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).