[4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate

C21H31Cl3INO4SSi — CID 11181340

IUPAC[4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate
SMILESCC[Si](CC)(CC)O[C@@H](C/C=C(/C)I)/C(C)=C/c1csc(COC(=O)OCC(Cl)(Cl)Cl)n1
InChIInChI=1S/C21H31Cl3INO4SSi/c1-6-32(7-2,8-3)30-18(10-9-16(5)25)15(4)11-17-13-31-19(26-17)12-28-20(27)29-14-21(22,23)24/h9,11,13,18H,6-8,10,12,14H2,1-5H3/b15-11+,16-9-/t18-/m0/s1
InChIKeyXLHBQYJDSAICAN-PYVJFZFNSA-N
MW654.90 g/mol
LogP8.69
Rot. Bonds12

About [4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate

[4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate (PubChem CID 11181340) has the molecular formula C21H31Cl3INO4SSi and a molecular weight of 654.90 g/mol. Its IUPAC name is [4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate
PubChem CID11181340
Molecular FormulaC21H31Cl3INO4SSi
Molecular Weight654.90 g/mol
Exact Mass652.99
IUPAC Name[4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate
SMILESCC[Si](CC)(CC)O[C@@H](C/C=C(/C)I)/C(C)=C/c1csc(COC(=O)OCC(Cl)(Cl)Cl)n1
InChIInChI=1S/C21H31Cl3INO4SSi/c1-6-32(7-2,8-3)30-18(10-9-16(5)25)15(4)11-17-13-31-19(26-17)12-28-20(27)29-14-21(22,23)24/h9,11,13,18H,6-8,10,12,14H2,1-5H3/b15-11+,16-9-/t18-/m0/s1
InChIKeyXLHBQYJDSAICAN-PYVJFZFNSA-N
XLogP8.69
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of [4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate (CID 11181340) is [4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate is CC[Si](CC)(CC)O[C@@H](C/C=C(/C)I)/C(C)=C/c1csc(COC(=O)OCC(Cl)(Cl)Cl)n1.
What is the InChIKey of [4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate?
The InChIKey is XLHBQYJDSAICAN-PYVJFZFNSA-N. The full InChI is InChI=1S/C21H31Cl3INO4SSi/c1-6-32(7-2,8-3)30-18(10-9-16(5)25)15(4)11-17-13-31-19(26-17)12-28-20(27)29-14-21(22,23)24/h9,11,13,18H,6-8,10,12,14H2,1-5H3/b15-11+,16-9-/t18-/m0/s1.
What are the key properties of [4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate?
[4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate has a molecular weight of 654.90 g/mol, XLogP of 8.69, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 11181340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).