4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid

C26H25FN2O3S — CID 138607144

About 4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid

4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid (PubChem CID 138607144) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid
• PubChem CID: 138607144
• Molecular Formula: C26H25FN2O3S
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.16
• IUPAC Name: 4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid
• SMILES: COc1ccc(CCN(c2nc3cccc(F)c3s2)C(C)c2ccc(C(=O)O)cc2)c(C)c1
• InChI: InChI=1S/C26H25FN2O3S/c1-16-15-21(32-3)12-11-18(16)13-14-29(17(2)19-7-9-20(10-8-19)25(30)31)26-28-23-6-4-5-22(27)24(23)33-26/h4-12,15,17H,13-14H2,1-3H3,(H,30,31)
• InChIKey: SVBRDQNBXQMWNA-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid (CID 138607144) is 4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid is COc1ccc(CCN(c2nc3cccc(F)c3s2)C(C)c2ccc(C(=O)O)cc2)c(C)c1.

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

The InChIKey is SVBRDQNBXQMWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-16-15-21(32-3)12-11-18(16)13-14-29(17(2)19-7-9-20(10-8-19)25(30)31)26-28-23-6-4-5-22(27)24(23)33-26/h4-12,15,17H,13-14H2,1-3H3,(H,30,31).

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

4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid has a molecular weight of 464.56 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxy-2-methylphenyl)ethyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138607144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).