5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid

C12H7BrFNO2S — CID 126801414

IUPAC5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(C=Cc2ccccc2F)sc1Br
InChIInChI=1S/C12H7BrFNO2S/c13-11-10(12(16)17)15-9(18-11)6-5-7-3-1-2-4-8(7)14/h1-6H,(H,16,17)
InChIKeyOYZALHSAZLKHLS-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.91
Rot. Bonds3

About 5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid

5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 126801414) has the molecular formula C12H7BrFNO2S and a molecular weight of 328.16 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID126801414
Molecular FormulaC12H7BrFNO2S
Molecular Weight328.16 g/mol
Exact Mass326.94
IUPAC Name5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(C=Cc2ccccc2F)sc1Br
InChIInChI=1S/C12H7BrFNO2S/c13-11-10(12(16)17)15-9(18-11)6-5-7-3-1-2-4-8(7)14/h1-6H,(H,16,17)
InChIKeyOYZALHSAZLKHLS-UHFFFAOYSA-N
XLogP3.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid (CID 126801414) is 5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(C=Cc2ccccc2F)sc1Br.
What is the InChIKey of 5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OYZALHSAZLKHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFNO2S/c13-11-10(12(16)17)15-9(18-11)6-5-7-3-1-2-4-8(7)14/h1-6H,(H,16,17).
What are the key properties of 5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2-fluorophenyl)ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 126801414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).