potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide

C25H20ClKN4O6S2 — CID 71486292

About potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide

potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide (PubChem CID 71486292) has the molecular formula C25H20ClKN4O6S2 and a molecular weight of 611.14 g/mol. Its IUPAC name is potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide.

Molecular Properties

• Compound Name: potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide
• PubChem CID: 71486292
• Molecular Formula: C25H20ClKN4O6S2
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.01
• IUPAC Name: potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide
• SMILES: COc1cc(CSc2cc(Cl)c(-c3nnc(-c4ccccc4)o3)cc2S(=O)(=O)[N-]C#N)cc(OC)c1OC.[K+]
• InChI: InChI=1S/C25H20ClN4O6S2.K/c1-33-19-9-15(10-20(34-2)23(19)35-3)13-37-21-12-18(26)17(11-22(21)38(31,32)28-14-27)25-30-29-24(36-25)16-7-5-4-6-8-16;/h4-12H,13H2,1-3H3;/q-1;+1
• InChIKey: HGDMIIUPOCWRCP-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 138.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
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 potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide?

The IUPAC name of potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide (CID 71486292) is potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide.

What is the SMILES notation for potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide?

The canonical SMILES for potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide is COc1cc(CSc2cc(Cl)c(-c3nnc(-c4ccccc4)o3)cc2S(=O)(=O)[N-]C#N)cc(OC)c1OC.[K+].

What is the InChIKey of potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide?

The InChIKey is HGDMIIUPOCWRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN4O6S2.K/c1-33-19-9-15(10-20(34-2)23(19)35-3)13-37-21-12-18(26)17(11-22(21)38(31,32)28-14-27)25-30-29-24(36-25)16-7-5-4-6-8-16;/h4-12H,13H2,1-3H3;/q-1;+1.

What are the key properties of potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide?

potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide has a molecular weight of 611.14 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [4-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]phenyl]sulfonyl-cyanoazanide is sourced from PubChem (CID 71486292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).