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

C26H26N2O3S — CID 138607056

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

4-[1-[2-(4-methoxyphenyl)ethyl-(7-methyl-1,3-benzothiazol-2-yl)amino]ethyl]benzoic acid (PubChem CID 138607056) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[1-[2-(4-methoxyphenyl)ethyl-(7-methyl-1,3-benzothiazol-2-yl)amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-(4-methoxyphenyl)ethyl-(7-methyl-1,3-benzothiazol-2-yl)amino]ethyl]benzoic acid
• PubChem CID: 138607056
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: 4-[1-[2-(4-methoxyphenyl)ethyl-(7-methyl-1,3-benzothiazol-2-yl)amino]ethyl]benzoic acid
• SMILES: COc1ccc(CCN(c2nc3cccc(C)c3s2)C(C)c2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C26H26N2O3S/c1-17-5-4-6-23-24(17)32-26(27-23)28(16-15-19-7-13-22(31-3)14-8-19)18(2)20-9-11-21(12-10-20)25(29)30/h4-14,18H,15-16H2,1-3H3,(H,29,30)
• InChIKey: PXXLEUYWBPWREU-UHFFFAOYSA-N
• XLogP: 6.12
• 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	446.57
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[1-[2-(4-methoxyphenyl)ethyl-(7-methyl-1,3-benzothiazol-2-yl)amino]ethyl]benzoic acid (CID 138607056) is 4-[1-[2-(4-methoxyphenyl)ethyl-(7-methyl-1,3-benzothiazol-2-yl)amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[1-[2-(4-methoxyphenyl)ethyl-(7-methyl-1,3-benzothiazol-2-yl)amino]ethyl]benzoic acid is COc1ccc(CCN(c2nc3cccc(C)c3s2)C(C)c2ccc(C(=O)O)cc2)cc1.

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

The InChIKey is PXXLEUYWBPWREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-17-5-4-6-23-24(17)32-26(27-23)28(16-15-19-7-13-22(31-3)14-8-19)18(2)20-9-11-21(12-10-20)25(29)30/h4-14,18H,15-16H2,1-3H3,(H,29,30).

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

4-[1-[2-(4-methoxyphenyl)ethyl-(7-methyl-1,3-benzothiazol-2-yl)amino]ethyl]benzoic acid has a molecular weight of 446.57 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(4-methoxyphenyl)ethyl-(7-methyl-1,3-benzothiazol-2-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 138607056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).