3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid

C14H14BrNO2S — CID 104573231

IUPAC3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
SMILESCCc1csc(C(Cc2cccc(Br)c2)C(=O)O)n1
InChIInChI=1S/C14H14BrNO2S/c1-2-11-8-19-13(16-11)12(14(17)18)7-9-4-3-5-10(15)6-9/h3-6,8,12H,2,7H2,1H3,(H,17,18)
InChIKeyQXDABSSELGTONU-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.88
Rot. Bonds5

About 3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid

3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 104573231) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID104573231
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
SMILESCCc1csc(C(Cc2cccc(Br)c2)C(=O)O)n1
InChIInChI=1S/C14H14BrNO2S/c1-2-11-8-19-13(16-11)12(14(17)18)7-9-4-3-5-10(15)6-9/h3-6,8,12H,2,7H2,1H3,(H,17,18)
InChIKeyQXDABSSELGTONU-UHFFFAOYSA-N
XLogP3.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-2-(4-methoxy-1,3-thiazol-2-yl)-1-phenylpropan-1-one
CID 173263268
3-(3-bromophenyl)-2-(2-methyl-4-pyridinyl)propanoic acid
CID 113482995
2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid
CID 79441100
3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
CID 104573212
1-(3-bromophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-ol
CID 62800030
2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid
CID 107000020
1-(3-bromophenyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)propan-2-amine
CID 62798989
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid
CID 104573235
2-(3-bromophenyl)-1-(3-ethylthiophen-2-yl)ethanol
CID 79976015
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid (CID 104573231) is 3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid is CCc1csc(C(Cc2cccc(Br)c2)C(=O)O)n1.
What is the InChIKey of 3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is QXDABSSELGTONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-2-11-8-19-13(16-11)12(14(17)18)7-9-4-3-5-10(15)6-9/h3-6,8,12H,2,7H2,1H3,(H,17,18).
What are the key properties of 3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid?
3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 340.24 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 104573231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).