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

C24H20ClFN2O3S — CID 138607142

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

4-[[2-(2-chloro-4-methoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid (PubChem CID 138607142) has the molecular formula C24H20ClFN2O3S and a molecular weight of 470.95 g/mol. Its IUPAC name is 4-[[2-(2-chloro-4-methoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-(2-chloro-4-methoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid
• PubChem CID: 138607142
• Molecular Formula: C24H20ClFN2O3S
• Molecular Weight: 470.95 g/mol
• Exact Mass: 470.09
• IUPAC Name: 4-[[2-(2-chloro-4-methoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid
• SMILES: COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(F)c3s2)c(Cl)c1
• InChI: InChI=1S/C24H20ClFN2O3S/c1-31-18-10-9-16(19(25)13-18)11-12-28(14-15-5-7-17(8-6-15)23(29)30)24-27-21-4-2-3-20(26)22(21)32-24/h2-10,13H,11-12,14H2,1H3,(H,29,30)
• InChIKey: IAUGAINUEVYXJT-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.95
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(2-chloro-4-methoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid (CID 138607142) is 4-[[2-(2-chloro-4-methoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid.

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

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

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

The InChIKey is IAUGAINUEVYXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O3S/c1-31-18-10-9-16(19(25)13-18)11-12-28(14-15-5-7-17(8-6-15)23(29)30)24-27-21-4-2-3-20(26)22(21)32-24/h2-10,13H,11-12,14H2,1H3,(H,29,30).

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

4-[[2-(2-chloro-4-methoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid has a molecular weight of 470.95 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-chloro-4-methoxyphenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 138607142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).