4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid

C11H7BrFNO3S — CID 65203970

IUPAC4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(COc2ccc(Br)c(F)c2)cs1
InChIInChI=1S/C11H7BrFNO3S/c12-8-2-1-7(3-9(8)13)17-4-6-5-18-10(14-6)11(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyMBEBTMGEVDFJQH-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.32
Rot. Bonds4

About 4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid

4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 65203970) has the molecular formula C11H7BrFNO3S and a molecular weight of 332.15 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID65203970
Molecular FormulaC11H7BrFNO3S
Molecular Weight332.15 g/mol
Exact Mass330.93
IUPAC Name4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(COc2ccc(Br)c(F)c2)cs1
InChIInChI=1S/C11H7BrFNO3S/c12-8-2-1-7(3-9(8)13)17-4-6-5-18-10(14-6)11(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyMBEBTMGEVDFJQH-UHFFFAOYSA-N
XLogP3.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 65203970) is 4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(COc2ccc(Br)c(F)c2)cs1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is MBEBTMGEVDFJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO3S/c12-8-2-1-7(3-9(8)13)17-4-6-5-18-10(14-6)11(15)16/h1-3,5H,4H2,(H,15,16).
What are the key properties of 4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 332.15 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 65203970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).