[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide

C14H11BrFN7O3S — CID 118973995

About [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide

[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide (PubChem CID 118973995) has the molecular formula C14H11BrFN7O3S and a molecular weight of 456.26 g/mol. Its IUPAC name is [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide.

Molecular Properties

• Compound Name: [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide
• PubChem CID: 118973995
• Molecular Formula: C14H11BrFN7O3S
• Molecular Weight: 456.26 g/mol
• Exact Mass: 454.98
• IUPAC Name: [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide
• SMILES: C/S(CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)=N\C#N
• InChI: InChI=1S/C14H11BrFN7O3S/c1-27(19-7-17)5-4-18-12-11(20-26-21-12)13-22-25-14(24)23(13)8-2-3-10(16)9(15)6-8/h2-3,6H,4-5H2,1H3,(H,18,21)
• InChIKey: WIEXUVIMRBBDCI-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 135.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.26
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide?

The IUPAC name of [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide (CID 118973995) is [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide.

What is the SMILES notation for [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide?

The canonical SMILES for [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide is C/S(CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)=N\C#N.

What is the InChIKey of [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide?

The InChIKey is WIEXUVIMRBBDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN7O3S/c1-27(19-7-17)5-4-18-12-11(20-26-21-12)13-22-25-14(24)23(13)8-2-3-10(16)9(15)6-8/h2-3,6H,4-5H2,1H3,(H,18,21).

What are the key properties of [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide?

[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide has a molecular weight of 456.26 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-λ4-sulfanylidene]cyanamide is sourced from PubChem (CID 118973995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).