3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol

C28H39BrN2O8S — CID 158217215

IUPAC3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol
SMILESCCO.Cc1cc(OCC(O)CO)cc(C)c1-c1csc(N)n1.Cc1cc(OCC(O)O)cc(C)c1C(=O)CBr
InChIInChI=1S/C14H18N2O3S.C12H15BrO4.C2H6O/c1-8-3-11(19-6-10(18)5-17)4-9(2)13(8)12-7-20-14(15)16-12;1-7-3-9(17-6-11(15)16)4-8(2)12(7)10(14)5-13;1-2-3/h3-4,7,10,17-18H,5-6H2,1-2H3,(H2,15,16);3-4,11,15-16H,5-6H2,1-2H3;3H,2H2,1H3
InChIKeyGCUODHMRTRWDJM-UHFFFAOYSA-N
MW643.60 g/mol
LogP3.31
Rot. Bonds10

About 3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol

3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol (PubChem CID 158217215) has the molecular formula C28H39BrN2O8S and a molecular weight of 643.60 g/mol. Its IUPAC name is 3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol.

Molecular Properties

Compound Name3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol
PubChem CID158217215
Molecular FormulaC28H39BrN2O8S
Molecular Weight643.60 g/mol
Exact Mass642.16
IUPAC Name3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol
SMILESCCO.Cc1cc(OCC(O)CO)cc(C)c1-c1csc(N)n1.Cc1cc(OCC(O)O)cc(C)c1C(=O)CBr
InChIInChI=1S/C14H18N2O3S.C12H15BrO4.C2H6O/c1-8-3-11(19-6-10(18)5-17)4-9(2)13(8)12-7-20-14(15)16-12;1-7-3-9(17-6-11(15)16)4-8(2)12(7)10(14)5-13;1-2-3/h3-4,7,10,17-18H,5-6H2,1-2H3,(H2,15,16);3-4,11,15-16H,5-6H2,1-2H3;3H,2H2,1H3
InChIKeyGCUODHMRTRWDJM-UHFFFAOYSA-N
XLogP3.31
TPSA175.59 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.60
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol?
The IUPAC name of 3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol (CID 158217215) is 3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol.
What is the SMILES notation for 3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol?
The canonical SMILES for 3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol is CCO.Cc1cc(OCC(O)CO)cc(C)c1-c1csc(N)n1.Cc1cc(OCC(O)O)cc(C)c1C(=O)CBr.
What is the InChIKey of 3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol?
The InChIKey is GCUODHMRTRWDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S.C12H15BrO4.C2H6O/c1-8-3-11(19-6-10(18)5-17)4-9(2)13(8)12-7-20-14(15)16-12;1-7-3-9(17-6-11(15)16)4-8(2)12(7)10(14)5-13;1-2-3/h3-4,7,10,17-18H,5-6H2,1-2H3,(H2,15,16);3-4,11,15-16H,5-6H2,1-2H3;3H,2H2,1H3.
What are the key properties of 3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol?
3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol has a molecular weight of 643.60 g/mol, XLogP of 3.31, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol is sourced from PubChem (CID 158217215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).