2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid

C13H12BrNO2S — CID 84606694

IUPAC2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(C)c(-c2nc(CC(=O)O)c(Br)s2)c1
InChIInChI=1S/C13H12BrNO2S/c1-7-3-4-8(2)9(5-7)13-15-10(6-11(16)17)12(14)18-13/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyFDZOZKQASAWWBZ-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.82
Rot. Bonds3

About 2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid

2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 84606694) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID84606694
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(C)c(-c2nc(CC(=O)O)c(Br)s2)c1
InChIInChI=1S/C13H12BrNO2S/c1-7-3-4-8(2)9(5-7)13-15-10(6-11(16)17)12(14)18-13/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyFDZOZKQASAWWBZ-UHFFFAOYSA-N
XLogP3.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 70373613
2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetic acid
CID 19800550
2-[5-bromo-2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 84608421
1-[2-(2,5-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-one
CID 82301236
2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 2236513
2-[5-bromo-2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 19800536
2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 84608422
5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696203
2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1339805
2-[4-(2,5-dimethylphenyl)phenyl]acetic acid
CID 82044426
2-[4-bromo-5-(2,5-dimethylphenyl)-2-methylpyrazol-3-yl]acetic acid
CID 84605486
2-[4-(2,5-dimethylphenyl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82294206

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid (CID 84606694) is 2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid is Cc1ccc(C)c(-c2nc(CC(=O)O)c(Br)s2)c1.
What is the InChIKey of 2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FDZOZKQASAWWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-7-3-4-8(2)9(5-7)13-15-10(6-11(16)17)12(14)18-13/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid?
2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 326.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 84606694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).