phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene

C28H22N6S4+2 — CID 59858272

About phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene

phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene (PubChem CID 59858272) has the molecular formula C28H22N6S4+2 and a molecular weight of 570.79 g/mol. Its IUPAC name is phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene.

Molecular Properties

• Compound Name: phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene
• PubChem CID: 59858272
• Molecular Formula: C28H22N6S4+2
• Molecular Weight: 570.79 g/mol
• Exact Mass: 570.08
• IUPAC Name: phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene
• SMILES: c1ccc(/N=N/c2sc3ccccc3[n+]2CSSC[n+]2c(/N=N/c3ccccc3)sc3ccccc32)cc1
• InChI: InChI=1S/C28H22N6S4/c1-3-11-21(12-4-1)29-31-27-33(23-15-7-9-17-25(23)37-27)19-35-36-20-34-24-16-8-10-18-26(24)38-28(34)32-30-22-13-5-2-6-14-22/h1-18H,19-20H2/q+2
• InChIKey: ZZGPJJXTBBXJAX-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 57.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.79
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene?

The IUPAC name of phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene (CID 59858272) is phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene.

What is the SMILES notation for phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene?

The canonical SMILES for phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene is c1ccc(/N=N/c2sc3ccccc3[n+]2CSSC[n+]2c(/N=N/c3ccccc3)sc3ccccc32)cc1.

What is the InChIKey of phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene?

The InChIKey is ZZGPJJXTBBXJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6S4/c1-3-11-21(12-4-1)29-31-27-33(23-15-7-9-17-25(23)37-27)19-35-36-20-34-24-16-8-10-18-26(24)38-28(34)32-30-22-13-5-2-6-14-22/h1-18H,19-20H2/q+2.

What are the key properties of phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene?

phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene has a molecular weight of 570.79 g/mol, XLogP of 9.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene is sourced from PubChem (CID 59858272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).