ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate

C20H26BrNO2S — CID 153388762

IUPACethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate
SMILESCCOC(=O)CC(Cc1csc(C)n1)c1cc(C(C)(C)C)ccc1Br
InChIInChI=1S/C20H26BrNO2S/c1-6-24-19(23)10-14(9-16-12-25-13(2)22-16)17-11-15(20(3,4)5)7-8-18(17)21/h7-8,11-12,14H,6,9-10H2,1-5H3
InChIKeyIKKPEJNAIANRGB-UHFFFAOYSA-N
MW424.40 g/mol
LogP5.79
Rot. Bonds6

About ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate

ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate (PubChem CID 153388762) has the molecular formula C20H26BrNO2S and a molecular weight of 424.40 g/mol. Its IUPAC name is ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate
PubChem CID153388762
Molecular FormulaC20H26BrNO2S
Molecular Weight424.40 g/mol
Exact Mass423.09
IUPAC Nameethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate
SMILESCCOC(=O)CC(Cc1csc(C)n1)c1cc(C(C)(C)C)ccc1Br
InChIInChI=1S/C20H26BrNO2S/c1-6-24-19(23)10-14(9-16-12-25-13(2)22-16)17-11-15(20(3,4)5)7-8-18(17)21/h7-8,11-12,14H,6,9-10H2,1-5H3
InChIKeyIKKPEJNAIANRGB-UHFFFAOYSA-N
XLogP5.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104996943
ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
CID 153388742
3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 157083844
[1-(2-bromo-5-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]hydrazine
CID 105316196
4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid
CID 67209286
ethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylamino]acetate
CID 60812256
ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate
CID 171898039
ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate
CID 95776850
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
CID 125465976
ethyl (3S)-3-amino-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 104862981
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
ethyl 2-(aminomethyl)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 106487078

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate?
The IUPAC name of ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate (CID 153388762) is ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate.
What is the SMILES notation for ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate?
The canonical SMILES for ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate is CCOC(=O)CC(Cc1csc(C)n1)c1cc(C(C)(C)C)ccc1Br.
What is the InChIKey of ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate?
The InChIKey is IKKPEJNAIANRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2S/c1-6-24-19(23)10-14(9-16-12-25-13(2)22-16)17-11-15(20(3,4)5)7-8-18(17)21/h7-8,11-12,14H,6,9-10H2,1-5H3.
What are the key properties of ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate?
ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate has a molecular weight of 424.40 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate is sourced from PubChem (CID 153388762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).