3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid

C12H9BrFNO3S — CID 82970922

IUPAC3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2cc(Br)ccc2F)csc1=O
InChIInChI=1S/C12H9BrFNO3S/c13-7-1-2-9(14)8(5-7)10-6-19-12(18)15(10)4-3-11(16)17/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyUWZXEHVIRJLNJE-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.95
Rot. Bonds4

About 3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid

3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid (PubChem CID 82970922) has the molecular formula C12H9BrFNO3S and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
PubChem CID82970922
Molecular FormulaC12H9BrFNO3S
Molecular Weight346.18 g/mol
Exact Mass344.95
IUPAC Name3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2cc(Br)ccc2F)csc1=O
InChIInChI=1S/C12H9BrFNO3S/c13-7-1-2-9(14)8(5-7)10-6-19-12(18)15(10)4-3-11(16)17/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyUWZXEHVIRJLNJE-UHFFFAOYSA-N
XLogP2.95
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 107355185
4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
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4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286966
3-[4-(2,4-dimethoxyphenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
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3-[4-(5-methylfuran-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286910
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 55580900
2-[4-(2-bromophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 43286853
4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43243704
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid
CID 82969419
1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone
CID 114893721
3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286917
3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid
CID 84608725

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid (CID 82970922) is 3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid is O=C(O)CCn1c(-c2cc(Br)ccc2F)csc1=O.
What is the InChIKey of 3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The InChIKey is UWZXEHVIRJLNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3S/c13-7-1-2-9(14)8(5-7)10-6-19-12(18)15(10)4-3-11(16)17/h1-2,5-6H,3-4H2,(H,16,17).
What are the key properties of 3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid has a molecular weight of 346.18 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid is sourced from PubChem (CID 82970922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).