[2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate

C24H16N6O2S4 — CID 71652253

About [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate

[2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate (PubChem CID 71652253) has the molecular formula C24H16N6O2S4 and a molecular weight of 548.70 g/mol. Its IUPAC name is [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate.

Molecular Properties

• Compound Name: [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate
• PubChem CID: 71652253
• Molecular Formula: C24H16N6O2S4
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.02
• IUPAC Name: [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate
• SMILES: N#CSc1ccc2nc(NC(=O)CSc3nnc(-c4cccnc4SCc4ccccc4)o3)sc2c1
• InChI: InChI=1S/C24H16N6O2S4/c25-14-35-16-8-9-18-19(11-16)36-23(27-18)28-20(31)13-34-24-30-29-21(32-24)17-7-4-10-26-22(17)33-12-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,27,28,31)
• InChIKey: SMZOQQZCWGQLIT-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate?

The IUPAC name of [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate (CID 71652253) is [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate.

What is the SMILES notation for [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate?

The canonical SMILES for [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate is N#CSc1ccc2nc(NC(=O)CSc3nnc(-c4cccnc4SCc4ccccc4)o3)sc2c1.

What is the InChIKey of [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate?

The InChIKey is SMZOQQZCWGQLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O2S4/c25-14-35-16-8-9-18-19(11-16)36-23(27-18)28-20(31)13-34-24-30-29-21(32-24)17-7-4-10-26-22(17)33-12-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,27,28,31).

What are the key properties of [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate?

[2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate has a molecular weight of 548.70 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-benzothiazol-6-yl] thiocyanate is sourced from PubChem (CID 71652253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).