2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C10H7BrFNO2S — CID 171374386

IUPAC2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cccc(F)c2Br)=N1
InChIInChI=1S/C10H7BrFNO2S/c11-8-5(2-1-3-6(8)12)9-13-7(4-16-9)10(14)15/h1-3,7H,4H2,(H,14,15)
InChIKeyXCUYQEUKZBARCV-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.53
Rot. Bonds2

About 2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 171374386) has the molecular formula C10H7BrFNO2S and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID171374386
Molecular FormulaC10H7BrFNO2S
Molecular Weight304.14 g/mol
Exact Mass302.94
IUPAC Name2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cccc(F)c2Br)=N1
InChIInChI=1S/C10H7BrFNO2S/c11-8-5(2-1-3-6(8)12)9-13-7(4-16-9)10(14)15/h1-3,7H,4H2,(H,14,15)
InChIKeyXCUYQEUKZBARCV-UHFFFAOYSA-N
XLogP2.53
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 171374386) is 2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2cccc(F)c2Br)=N1.
What is the InChIKey of 2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is XCUYQEUKZBARCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO2S/c11-8-5(2-1-3-6(8)12)9-13-7(4-16-9)10(14)15/h1-3,7H,4H2,(H,14,15).
What are the key properties of 2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 304.14 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171374386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).