[2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane

C27H34BrNOSSi — CID 11307067

IUPAC[2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane
SMILESCC(C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1nc(C/C=C/CBr)cs1
InChIInChI=1S/C27H34BrNOSSi/c1-26(2,3)32(23-15-8-6-9-16-23,24-17-10-7-11-18-24)30-21-27(4,5)25-29-22(20-31-25)14-12-13-19-28/h6-13,15-18,20H,14,19,21H2,1-5H3/b13-12+
InChIKeyRJWLOEDXVYYBHF-OUKQBFOZSA-N
MW528.63 g/mol
LogP6.49
Rot. Bonds9

About [2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane

[2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane (PubChem CID 11307067) has the molecular formula C27H34BrNOSSi and a molecular weight of 528.63 g/mol. Its IUPAC name is [2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane
PubChem CID11307067
Molecular FormulaC27H34BrNOSSi
Molecular Weight528.63 g/mol
Exact Mass527.13
IUPAC Name[2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane
SMILESCC(C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1nc(C/C=C/CBr)cs1
InChIInChI=1S/C27H34BrNOSSi/c1-26(2,3)32(23-15-8-6-9-16-23,24-17-10-7-11-18-24)30-21-27(4,5)25-29-22(20-31-25)14-12-13-19-28/h6-13,15-18,20H,14,19,21H2,1-5H3/b13-12+
InChIKeyRJWLOEDXVYYBHF-OUKQBFOZSA-N
XLogP6.49
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-thiazol-4-yl]acetonitrile
CID 56837237
3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropan-1-ol
CID 125483258
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
2-[tert-butyl(diphenyl)silyl]oxy-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]ethanamine
CID 11146292
8-bromooctoxy-tert-butyl-diphenylsilane
CID 22444390
2-(2-bromothiophen-3-yl)ethoxy-tert-butyl-diphenylsilane
CID 156828780
(E)-4-[tert-butyl(diphenyl)silyl]oxybut-2-enal
CID 10860332
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
2-bromo-3-[tert-butyl(diphenyl)silyl]oxypropanal
CID 101084153
tert-butyl-[(E)-6-iodohex-3-enoxy]-diphenylsilane
CID 11016054
2-(bromomethyl)hexa-4,5-dienoxy-tert-butyl-diphenylsilane
CID 154718450
[(Z,2S)-4-(bromomethyl)-2-methylhex-3-enoxy]-tert-butyl-diphenylsilane
CID 11374218

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane (CID 11307067) is [2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane is CC(C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1nc(C/C=C/CBr)cs1.
What is the InChIKey of [2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane?
The InChIKey is RJWLOEDXVYYBHF-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H34BrNOSSi/c1-26(2,3)32(23-15-8-6-9-16-23,24-17-10-7-11-18-24)30-21-27(4,5)25-29-22(20-31-25)14-12-13-19-28/h6-13,15-18,20H,14,19,21H2,1-5H3/b13-12+.
What are the key properties of [2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane?
[2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane has a molecular weight of 528.63 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(E)-4-bromobut-2-enyl]-1,3-thiazol-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 11307067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).