3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid

C10H5BrFNO2S — CID 103186654

IUPAC3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2nc(Br)cs2)c1
InChIInChI=1S/C10H5BrFNO2S/c11-8-4-16-9(13-8)5-1-6(10(14)15)3-7(12)2-5/h1-4H,(H,14,15)
InChIKeyJNPFJJVSFIXHSD-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.41
Rot. Bonds2

About 3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid

3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid (PubChem CID 103186654) has the molecular formula C10H5BrFNO2S and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid
PubChem CID103186654
Molecular FormulaC10H5BrFNO2S
Molecular Weight302.12 g/mol
Exact Mass300.92
IUPAC Name3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2nc(Br)cs2)c1
InChIInChI=1S/C10H5BrFNO2S/c11-8-4-16-9(13-8)5-1-6(10(14)15)3-7(12)2-5/h1-4H,(H,14,15)
InChIKeyJNPFJJVSFIXHSD-UHFFFAOYSA-N
XLogP3.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.41
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)-5-fluorobenzoic acid?
The IUPAC name of 3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid (CID 103186654) is 3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2nc(Br)cs2)c1.
What is the InChIKey of 3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid?
The InChIKey is JNPFJJVSFIXHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFNO2S/c11-8-4-16-9(13-8)5-1-6(10(14)15)3-7(12)2-5/h1-4H,(H,14,15).
What are the key properties of 3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid?
3-(4-bromo-1,3-thiazol-2-yl)-5-fluorobenzoic acid has a molecular weight of 302.12 g/mol, XLogP of 3.41, 2 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)-5-fluorobenzoic acid is sourced from PubChem (CID 103186654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).