tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate

C25H38N2O4SSi — CID 90431184

About tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate

tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 90431184) has the molecular formula C25H38N2O4SSi and a molecular weight of 490.74 g/mol. Its IUPAC name is tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 90431184
• Molecular Formula: C25H38N2O4SSi
• Molecular Weight: 490.74 g/mol
• Exact Mass: 490.23
• IUPAC Name: tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
• SMILES: CC(C)(C)OC(=O)c1csc(-c2ccnc(/C=C/COCCCO[Si](C)(C)C(C)(C)C)c2)n1
• InChI: InChI=1S/C25H38N2O4SSi/c1-24(2,3)31-23(28)21-18-32-22(27-21)19-12-13-26-20(17-19)11-9-14-29-15-10-16-30-33(7,8)25(4,5)6/h9,11-13,17-18H,10,14-16H2,1-8H3/b11-9+
• InChIKey: XKBZQGRXHDWYSJ-PKNBQFBNSA-N
• XLogP: 6.60
• TPSA: 70.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.74
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate (CID 90431184) is tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1csc(-c2ccnc(/C=C/COCCCO[Si](C)(C)C(C)(C)C)c2)n1.

What is the InChIKey of tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?

The InChIKey is XKBZQGRXHDWYSJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H38N2O4SSi/c1-24(2,3)31-23(28)21-18-32-22(27-21)19-12-13-26-20(17-19)11-9-14-29-15-10-16-30-33(7,8)25(4,5)6/h9,11-13,17-18H,10,14-16H2,1-8H3/b11-9+.

What are the key properties of tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?

tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 490.74 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90431184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).