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

IUPACtert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2ccnc(/C=C/COCCCO[Si](C)(C)C(C)(C)C)c2)n1
InChIInChI=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+
InChIKeyXKBZQGRXHDWYSJ-PKNBQFBNSA-N
MW490.74 g/mol
LogP6.60
Rot. Bonds10

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 Nametert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID90431184
Molecular FormulaC25H38N2O4SSi
Molecular Weight490.74 g/mol
Exact Mass490.23
IUPAC Nametert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2ccnc(/C=C/COCCCO[Si](C)(C)C(C)(C)C)c2)n1
InChIInChI=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+
InChIKeyXKBZQGRXHDWYSJ-PKNBQFBNSA-N
XLogP6.60
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).