2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid

C13H12BrNO2S — CID 116885504

IUPAC2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(-c2cccc(Br)c2)sc1C(C)C(=O)O
InChIInChI=1S/C13H12BrNO2S/c1-7(13(16)17)11-8(2)15-12(18-11)9-4-3-5-10(14)6-9/h3-7H,1-2H3,(H,16,17)
InChIKeySLKSLTONMHLCJJ-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.07
Rot. Bonds3

About 2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid

2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 116885504) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID116885504
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(-c2cccc(Br)c2)sc1C(C)C(=O)O
InChIInChI=1S/C13H12BrNO2S/c1-7(13(16)17)11-8(2)15-12(18-11)9-4-3-5-10(14)6-9/h3-7H,1-2H3,(H,16,17)
InChIKeySLKSLTONMHLCJJ-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 61287610
2-amino-2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 116886706
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 116885499
(1S)-1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 94001078
6-(3-bromophenyl)-2-methylpyridine-3-carboxylic acid
CID 7131628
3-methyl-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]butanamide
CID 60568920
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine
CID 116884603
(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
CID 161429755
3-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine
CID 116884770

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 116885504) is 2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid is Cc1nc(-c2cccc(Br)c2)sc1C(C)C(=O)O.
What is the InChIKey of 2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is SLKSLTONMHLCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-7(13(16)17)11-8(2)15-12(18-11)9-4-3-5-10(14)6-9/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 326.22 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 116885504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).