[(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane

C27H39NO3S2Si — CID 102518306

About [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane

[(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102518306) has the molecular formula C27H39NO3S2Si and a molecular weight of 517.83 g/mol. Its IUPAC name is [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 102518306
• Molecular Formula: C27H39NO3S2Si
• Molecular Weight: 517.83 g/mol
• Exact Mass: 517.21
• IUPAC Name: [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC/C=C\C/C=C\CC(/C=C\C=C\CS(=O)(=O)c1nc2ccccc2s1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H39NO3S2Si/c1-7-8-9-10-11-13-18-23(31-34(5,6)27(2,3)4)19-14-12-17-22-33(29,30)26-28-24-20-15-16-21-25(24)32-26/h8-9,11-17,19-21,23H,7,10,18,22H2,1-6H3/b9-8-,13-11-,17-12+,19-14-
• InChIKey: KDKJFXQEKSYFDL-PSKHNEGQSA-N
• XLogP: 7.88
• TPSA: 56.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.83
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane (CID 102518306) is [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane is CC/C=C\C/C=C\CC(/C=C\C=C\CS(=O)(=O)c1nc2ccccc2s1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is KDKJFXQEKSYFDL-PSKHNEGQSA-N. The full InChI is InChI=1S/C27H39NO3S2Si/c1-7-8-9-10-11-13-18-23(31-34(5,6)27(2,3)4)19-14-12-17-22-33(29,30)26-28-24-20-15-16-21-25(24)32-26/h8-9,11-17,19-21,23H,7,10,18,22H2,1-6H3/b9-8-,13-11-,17-12+,19-14-.

What are the key properties of [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane?

[(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 517.83 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102518306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).