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

C18H21BrF3N7O4S — CID 155515243

About N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[(3,3-difluorocyclobutyl)methyl]-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-[(3,3-difluorocyclobutyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155515243) has the molecular formula C18H21BrF3N7O4S and a molecular weight of 568.38 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[(3,3-difluorocyclobutyl)methyl]-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-[(3,3-difluorocyclobutyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155515243
• Molecular Formula: C18H21BrF3N7O4S
• Molecular Weight: 568.38 g/mol
• Exact Mass: 567.05
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[(3,3-difluorocyclobutyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1CC1CC(F)(F)C1
• InChI: InChI=1S/C18H21BrF3N7O4S/c19-13-7-12(1-2-14(13)20)24-17(25-30)15-16(27-33-26-15)23-3-4-28-5-6-29(34(28,31)32)10-11-8-18(21,22)9-11/h1-2,7,11,30H,3-6,8-10H2,(H,23,27)(H,24,25)
• InChIKey: MZVZERVKLFZKLX-UHFFFAOYSA-N
• XLogP: 2.35
• 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	568.38
LogP ≤ 5	2.35
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 N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[(3,3-difluorocyclobutyl)methyl]-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-[(3,3-difluorocyclobutyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 155515243) is N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[(3,3-difluorocyclobutyl)methyl]-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-[(3,3-difluorocyclobutyl)methyl]-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-[(3,3-difluorocyclobutyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is O=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1CC1CC(F)(F)C1.

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

The InChIKey is MZVZERVKLFZKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF3N7O4S/c19-13-7-12(1-2-14(13)20)24-17(25-30)15-16(27-33-26-15)23-3-4-28-5-6-29(34(28,31)32)10-11-8-18(21,22)9-11/h1-2,7,11,30H,3-6,8-10H2,(H,23,27)(H,24,25).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[(3,3-difluorocyclobutyl)methyl]-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-[(3,3-difluorocyclobutyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 568.38 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[2-[5-[(3,3-difluorocyclobutyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155515243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).