3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid

C13H12BrNO2S — CID 116889292

IUPAC3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCC(Cc1csc(-c2ccccc2Br)n1)C(=O)O
InChIInChI=1S/C13H12BrNO2S/c1-8(13(16)17)6-9-7-18-12(15-9)10-4-2-3-5-11(10)14/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyQRMHTICUOACEGJ-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.84
Rot. Bonds4

About 3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid

3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid (PubChem CID 116889292) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
PubChem CID116889292
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCC(Cc1csc(-c2ccccc2Br)n1)C(=O)O
InChIInChI=1S/C13H12BrNO2S/c1-8(13(16)17)6-9-7-18-12(15-9)10-4-2-3-5-11(10)14/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyQRMHTICUOACEGJ-UHFFFAOYSA-N
XLogP3.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid (CID 116889292) is 3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid is CC(Cc1csc(-c2ccccc2Br)n1)C(=O)O.
What is the InChIKey of 3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The InChIKey is QRMHTICUOACEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-8(13(16)17)6-9-7-18-12(15-9)10-4-2-3-5-11(10)14/h2-5,7-8H,6H2,1H3,(H,16,17).
What are the key properties of 3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid has a molecular weight of 326.22 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 116889292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).