1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol

C29H41BrN2O6S — CID 159221663

About 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol

1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol (PubChem CID 159221663) has the molecular formula C29H41BrN2O6S and a molecular weight of 625.63 g/mol. Its IUPAC name is 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol.

Molecular Properties

• Compound Name: 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol
• PubChem CID: 159221663
• Molecular Formula: C29H41BrN2O6S
• Molecular Weight: 625.63 g/mol
• Exact Mass: 624.19
• IUPAC Name: 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol
• SMILES: CCO.Cc1cc(OCC(C)O)cc(C)c1-c1csc(N)n1.Cc1cc(OCC(C)O)cc(C)c1C(=O)CBr
• InChI: InChI=1S/C14H18N2O2S.C13H17BrO3.C2H6O/c1-8-4-11(18-6-10(3)17)5-9(2)13(8)12-7-19-14(15)16-12;1-8-4-11(17-7-10(3)15)5-9(2)13(8)12(16)6-14;1-2-3/h4-5,7,10,17H,6H2,1-3H3,(H2,15,16);4-5,10,15H,6-7H2,1-3H3;3H,2H2,1H3
• InChIKey: KRTQCPDNFRKBKQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 135.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol?

The IUPAC name of 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol (CID 159221663) is 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol.

What is the SMILES notation for 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol?

The canonical SMILES for 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol is CCO.Cc1cc(OCC(C)O)cc(C)c1-c1csc(N)n1.Cc1cc(OCC(C)O)cc(C)c1C(=O)CBr.

What is the InChIKey of 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol?

The InChIKey is KRTQCPDNFRKBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S.C13H17BrO3.C2H6O/c1-8-4-11(18-6-10(3)17)5-9(2)13(8)12-7-19-14(15)16-12;1-8-4-11(17-7-10(3)15)5-9(2)13(8)12(16)6-14;1-2-3/h4-5,7,10,17H,6H2,1-3H3,(H2,15,16);4-5,10,15H,6-7H2,1-3H3;3H,2H2,1H3.

What are the key properties of 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol?

1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol has a molecular weight of 625.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol is sourced from PubChem (CID 159221663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).