[4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene

C31H39N5O2SSi — CID 170542708

About [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene

[4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene (PubChem CID 170542708) has the molecular formula C31H39N5O2SSi and a molecular weight of 573.84 g/mol. Its IUPAC name is [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene.

Molecular Properties

• Compound Name: [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene
• PubChem CID: 170542708
• Molecular Formula: C31H39N5O2SSi
• Molecular Weight: 573.84 g/mol
• Exact Mass: 573.26
• IUPAC Name: [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene
• SMILES: CCOc1ccc(/N=N/c2nc3cc(/N=N/c4ccc(CCO[Si](C)(C)C(C)(C)C(C)C)cc4)ccc3s2)cc1
• InChI: InChI=1S/C31H39N5O2SSi/c1-8-37-27-16-13-25(14-17-27)34-36-30-32-28-21-26(15-18-29(28)39-30)35-33-24-11-9-23(10-12-24)19-20-38-40(6,7)31(4,5)22(2)3/h9-18,21-22H,8,19-20H2,1-7H3/b35-33+,36-34+
• InChIKey: JGZDJOUSANDOSZ-LBYUQGKWSA-N
• XLogP: 10.73
• TPSA: 80.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.84
LogP ≤ 5	10.73
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene?

The IUPAC name of [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene (CID 170542708) is [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene.

What is the SMILES notation for [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene?

The canonical SMILES for [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene is CCOc1ccc(/N=N/c2nc3cc(/N=N/c4ccc(CCO[Si](C)(C)C(C)(C)C(C)C)cc4)ccc3s2)cc1.

What is the InChIKey of [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene?

The InChIKey is JGZDJOUSANDOSZ-LBYUQGKWSA-N. The full InChI is InChI=1S/C31H39N5O2SSi/c1-8-37-27-16-13-25(14-17-27)34-36-30-32-28-21-26(15-18-29(28)39-30)35-33-24-11-9-23(10-12-24)19-20-38-40(6,7)31(4,5)22(2)3/h9-18,21-22H,8,19-20H2,1-7H3/b35-33+,36-34+.

What are the key properties of [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene?

[4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene has a molecular weight of 573.84 g/mol, XLogP of 10.73, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene is sourced from PubChem (CID 170542708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).