3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid

C7H8BrNO2S — CID 83693234

IUPAC3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid
SMILESCC(Cc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C7H8BrNO2S/c1-4(7(10)11)2-6-9-5(8)3-12-6/h3-4H,2H2,1H3,(H,10,11)
InChIKeyYCTFUXMECMAELS-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.17
Rot. Bonds3

About 3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid

3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid (PubChem CID 83693234) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is 3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid
PubChem CID83693234
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid
SMILESCC(Cc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C7H8BrNO2S/c1-4(7(10)11)2-6-9-5(8)3-12-6/h3-4H,2H2,1H3,(H,10,11)
InChIKeyYCTFUXMECMAELS-UHFFFAOYSA-N
XLogP2.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid (CID 83693234) is 3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid is CC(Cc1nc(Br)cs1)C(=O)O.
What is the InChIKey of 3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid?
The InChIKey is YCTFUXMECMAELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-4(7(10)11)2-6-9-5(8)3-12-6/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid?
3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid has a molecular weight of 250.12 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 83693234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).