4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid

C25H23FN2O4S — CID 138607063

About 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid

4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid (PubChem CID 138607063) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid
• PubChem CID: 138607063
• Molecular Formula: C25H23FN2O4S
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.14
• IUPAC Name: 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid
• SMILES: COc1ccc(OC)c(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(F)c3s2)c1
• InChI: InChI=1S/C25H23FN2O4S/c1-31-19-10-11-22(32-2)18(14-19)12-13-28(15-16-6-8-17(9-7-16)24(29)30)25-27-21-5-3-4-20(26)23(21)33-25/h3-11,14H,12-13,15H2,1-2H3,(H,29,30)
• InChIKey: SCFYQOKZYQJAHS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid?

The IUPAC name of 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid (CID 138607063) is 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid?

The canonical SMILES for 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid is COc1ccc(OC)c(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(F)c3s2)c1.

What is the InChIKey of 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid?

The InChIKey is SCFYQOKZYQJAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-31-19-10-11-22(32-2)18(14-19)12-13-28(15-16-6-8-17(9-7-16)24(29)30)25-27-21-5-3-4-20(26)23(21)33-25/h3-11,14H,12-13,15H2,1-2H3,(H,29,30).

What are the key properties of 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid?

4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid has a molecular weight of 466.53 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2,5-dimethoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 138607063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).