2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol

C39H45BrN2O4S — CID 162014263

IUPAC2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol
SMILESCCO.Cc1cc(C)cc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)c1.Cc1cc(C)cc(Oc2cc(C)c(C(=O)CBr)c(C)c2)c1
InChIInChI=1S/C19H20N2OS.C18H19BrO2.C2H6O/c1-11-5-12(2)7-15(6-11)22-16-8-13(3)18(14(4)9-16)17-10-23-19(20)21-17;1-11-5-12(2)7-15(6-11)21-16-8-13(3)18(14(4)9-16)17(20)10-19;1-2-3/h5-10H,1-4H3,(H2,20,21);5-9H,10H2,1-4H3;3H,2H2,1H3
InChIKeyYTWUPZJDLUQYEG-UHFFFAOYSA-N
MW717.77 g/mol
LogP10.71
Rot. Bonds7

About 2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol

2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol (PubChem CID 162014263) has the molecular formula C39H45BrN2O4S and a molecular weight of 717.77 g/mol. Its IUPAC name is 2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol.

Molecular Properties

Compound Name2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol
PubChem CID162014263
Molecular FormulaC39H45BrN2O4S
Molecular Weight717.77 g/mol
Exact Mass716.23
IUPAC Name2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol
SMILESCCO.Cc1cc(C)cc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)c1.Cc1cc(C)cc(Oc2cc(C)c(C(=O)CBr)c(C)c2)c1
InChIInChI=1S/C19H20N2OS.C18H19BrO2.C2H6O/c1-11-5-12(2)7-15(6-11)22-16-8-13(3)18(14(4)9-16)17-10-23-19(20)21-17;1-11-5-12(2)7-15(6-11)21-16-8-13(3)18(14(4)9-16)17(20)10-19;1-2-3/h5-10H,1-4H3,(H2,20,21);5-9H,10H2,1-4H3;3H,2H2,1H3
InChIKeyYTWUPZJDLUQYEG-UHFFFAOYSA-N
XLogP10.71
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.77
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol
CID 158043352
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
4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine
CID 159452230
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
2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 159450241
2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 161049028
4-(4-ethyl-2,6-dimethylphenyl)-1,3-thiazol-2-amine
CID 58442374
N-[4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 58442428
N-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenyl]acetamide
CID 58442517
4-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine
CID 58442382
4-(2,6-dimethoxy-4-methylphenyl)-1,3-thiazol-2-amine
CID 15224835
1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone
CID 171018038

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol?
The IUPAC name of 2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol (CID 162014263) is 2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol.
What is the SMILES notation for 2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol?
The canonical SMILES for 2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol is CCO.Cc1cc(C)cc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)c1.Cc1cc(C)cc(Oc2cc(C)c(C(=O)CBr)c(C)c2)c1.
What is the InChIKey of 2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol?
The InChIKey is YTWUPZJDLUQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS.C18H19BrO2.C2H6O/c1-11-5-12(2)7-15(6-11)22-16-8-13(3)18(14(4)9-16)17-10-23-19(20)21-17;1-11-5-12(2)7-15(6-11)21-16-8-13(3)18(14(4)9-16)17(20)10-19;1-2-3/h5-10H,1-4H3,(H2,20,21);5-9H,10H2,1-4H3;3H,2H2,1H3.
What are the key properties of 2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol?
2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol has a molecular weight of 717.77 g/mol, XLogP of 10.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol is sourced from PubChem (CID 162014263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).