4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid

C25H21F3N2O3S — CID 138607037

About 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid

4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid (PubChem CID 138607037) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid
• PubChem CID: 138607037
• Molecular Formula: C25H21F3N2O3S
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.12
• IUPAC Name: 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid
• SMILES: COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(C(F)(F)F)c3s2)cc1
• InChI: InChI=1S/C25H21F3N2O3S/c1-33-19-11-7-16(8-12-19)13-14-30(15-17-5-9-18(10-6-17)23(31)32)24-29-21-4-2-3-20(22(21)34-24)25(26,27)28/h2-12H,13-15H2,1H3,(H,31,32)
• InChIKey: CGLDVOVXKDYJIF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid (CID 138607037) is 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid is COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(C(F)(F)F)c3s2)cc1.

What is the InChIKey of 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid?

The InChIKey is CGLDVOVXKDYJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-33-19-11-7-16(8-12-19)13-14-30(15-17-5-9-18(10-6-17)23(31)32)24-29-21-4-2-3-20(22(21)34-24)25(26,27)28/h2-12H,13-15H2,1H3,(H,31,32).

What are the key properties of 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid?

4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid has a molecular weight of 486.52 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 138607037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).