4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid

C26H19BrF3NO2S — CID 66939543

About 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid

4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid (PubChem CID 66939543) has the molecular formula C26H19BrF3NO2S and a molecular weight of 546.41 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid
• PubChem CID: 66939543
• Molecular Formula: C26H19BrF3NO2S
• Molecular Weight: 546.41 g/mol
• Exact Mass: 545.03
• IUPAC Name: 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid
• SMILES: O=C(O)c1ccc(C(CCc2cccc(Br)c2)c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
• InChI: InChI=1S/C26H19BrF3NO2S/c27-21-6-1-3-16(13-21)7-12-22(17-8-10-18(11-9-17)25(32)33)24-31-23(15-34-24)19-4-2-5-20(14-19)26(28,29)30/h1-6,8-11,13-15,22H,7,12H2,(H,32,33)
• InChIKey: XHOLEMYBSMOVHA-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid?

The IUPAC name of 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid (CID 66939543) is 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid.

What is the SMILES notation for 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid?

The canonical SMILES for 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid is O=C(O)c1ccc(C(CCc2cccc(Br)c2)c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1.

What is the InChIKey of 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid?

The InChIKey is XHOLEMYBSMOVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrF3NO2S/c27-21-6-1-3-16(13-21)7-12-22(17-8-10-18(11-9-17)25(32)33)24-31-23(15-34-24)19-4-2-5-20(14-19)26(28,29)30/h1-6,8-11,13-15,22H,7,12H2,(H,32,33).

What are the key properties of 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid?

4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid has a molecular weight of 546.41 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid is sourced from PubChem (CID 66939543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).