4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid

C7H6BrNO2S — CID 83693180

IUPAC4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Br)c(C2CC2)s1
InChIInChI=1S/C7H6BrNO2S/c8-5-4(3-1-2-3)12-6(9-5)7(10)11/h3H,1-2H2,(H,10,11)
InChIKeyQAMYYPQNYPIRJM-UHFFFAOYSA-N
MW248.10 g/mol
LogP2.48
Rot. Bonds2

About 4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid

4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid (PubChem CID 83693180) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is 4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid
PubChem CID83693180
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Br)c(C2CC2)s1
InChIInChI=1S/C7H6BrNO2S/c8-5-4(3-1-2-3)12-6(9-5)7(10)11/h3H,1-2H2,(H,10,11)
InChIKeyQAMYYPQNYPIRJM-UHFFFAOYSA-N
XLogP2.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid (CID 83693180) is 4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(Br)c(C2CC2)s1.
What is the InChIKey of 4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid?
The InChIKey is QAMYYPQNYPIRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c8-5-4(3-1-2-3)12-6(9-5)7(10)11/h3H,1-2H2,(H,10,11).
What are the key properties of 4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid?
4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid has a molecular weight of 248.10 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyclopropyl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 83693180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).