2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol

C30H31NO5S — CID 136814429

About 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol

2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol (PubChem CID 136814429) has the molecular formula C30H31NO5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol
• PubChem CID: 136814429
• Molecular Formula: C30H31NO5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol
• SMILES: CC(C)(C)C12OOC1(c1cc(O)cc(Cc3ccc(-c4nc5ccccc5s4)c(O)c3)c1)OCC2(C)C
• InChI: InChI=1S/C30H31NO5S/c1-27(2,3)30-28(4,5)17-34-29(30,35-36-30)20-13-19(14-21(32)16-20)12-18-10-11-22(24(33)15-18)26-31-23-8-6-7-9-25(23)37-26/h6-11,13-16,32-33H,12,17H2,1-5H3
• InChIKey: PKADIWMYMUAYQU-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 81.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol (CID 136814429) is 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol is CC(C)(C)C12OOC1(c1cc(O)cc(Cc3ccc(-c4nc5ccccc5s4)c(O)c3)c1)OCC2(C)C.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol?

The InChIKey is PKADIWMYMUAYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5S/c1-27(2,3)30-28(4,5)17-34-29(30,35-36-30)20-13-19(14-21(32)16-20)12-18-10-11-22(24(33)15-18)26-31-23-8-6-7-9-25(23)37-26/h6-11,13-16,32-33H,12,17H2,1-5H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol?

2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol has a molecular weight of 517.65 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol is sourced from PubChem (CID 136814429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).