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

C26H22BrNO2S — CID 58127818

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

4-[3-(3-bromophenyl)-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid (PubChem CID 58127818) has the molecular formula C26H22BrNO2S and a molecular weight of 492.44 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-(3-bromophenyl)-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid
• PubChem CID: 58127818
• Molecular Formula: C26H22BrNO2S
• Molecular Weight: 492.44 g/mol
• Exact Mass: 491.06
• IUPAC Name: 4-[3-(3-bromophenyl)-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid
• SMILES: Cc1cccc(-c2csc(C(CCc3cccc(Br)c3)c3ccc(C(=O)O)cc3)n2)c1
• InChI: InChI=1S/C26H22BrNO2S/c1-17-4-2-6-21(14-17)24-16-31-25(28-24)23(13-8-18-5-3-7-22(27)15-18)19-9-11-20(12-10-19)26(29)30/h2-7,9-12,14-16,23H,8,13H2,1H3,(H,29,30)
• InChIKey: ZENBMEIEBISEID-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.44
LogP ≤ 5	7.34
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-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid?

The IUPAC name of 4-[3-(3-bromophenyl)-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid (CID 58127818) is 4-[3-(3-bromophenyl)-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid.

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

The canonical SMILES for 4-[3-(3-bromophenyl)-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid is Cc1cccc(-c2csc(C(CCc3cccc(Br)c3)c3ccc(C(=O)O)cc3)n2)c1.

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

The InChIKey is ZENBMEIEBISEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO2S/c1-17-4-2-6-21(14-17)24-16-31-25(28-24)23(13-8-18-5-3-7-22(27)15-18)19-9-11-20(12-10-19)26(29)30/h2-7,9-12,14-16,23H,8,13H2,1H3,(H,29,30).

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

4-[3-(3-bromophenyl)-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid has a molecular weight of 492.44 g/mol, XLogP of 7.34, 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-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid is sourced from PubChem (CID 58127818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).