2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol

C29H22N6O2S2 — CID 136723394

About 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol

2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol (PubChem CID 136723394) has the molecular formula C29H22N6O2S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol
• PubChem CID: 136723394
• Molecular Formula: C29H22N6O2S2
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.12
• IUPAC Name: 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol
• SMILES: CC(C)(c1ccc(O)c(/N=N/c2nc3ccccc3s2)c1)c1ccc(O)c(/N=N/c2nc3ccccc3s2)c1
• InChI: InChI=1S/C29H22N6O2S2/c1-29(2,17-11-13-23(36)21(15-17)32-34-27-30-19-7-3-5-9-25(19)38-27)18-12-14-24(37)22(16-18)33-35-28-31-20-8-4-6-10-26(20)39-28/h3-16,36-37H,1-2H3/b34-32+,35-33+
• InChIKey: OXSUNHOMLSOMHK-XUXOKTBYSA-N
• XLogP: 9.47
• TPSA: 115.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol?

The IUPAC name of 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol (CID 136723394) is 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol?

The canonical SMILES for 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol is CC(C)(c1ccc(O)c(/N=N/c2nc3ccccc3s2)c1)c1ccc(O)c(/N=N/c2nc3ccccc3s2)c1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol?

The InChIKey is OXSUNHOMLSOMHK-XUXOKTBYSA-N. The full InChI is InChI=1S/C29H22N6O2S2/c1-29(2,17-11-13-23(36)21(15-17)32-34-27-30-19-7-3-5-9-25(19)38-27)18-12-14-24(37)22(16-18)33-35-28-31-20-8-4-6-10-26(20)39-28/h3-16,36-37H,1-2H3/b34-32+,35-33+.

What are the key properties of 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol?

2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol has a molecular weight of 550.67 g/mol, XLogP of 9.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol is sourced from PubChem (CID 136723394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).