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

C24H21FN2O2S — CID 138607148

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

4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 138607148) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
• PubChem CID: 138607148
• Molecular Formula: C24H21FN2O2S
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.13
• IUPAC Name: 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
• SMILES: Cc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(F)c3s2)cc1
• InChI: InChI=1S/C24H21FN2O2S/c1-16-5-7-17(8-6-16)13-14-27(15-18-9-11-19(12-10-18)23(28)29)24-26-21-4-2-3-20(25)22(21)30-24/h2-12H,13-15H2,1H3,(H,28,29)
• InChIKey: RBQHTNXOFUMQGP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid (CID 138607148) is 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid is Cc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(F)c3s2)cc1.

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

The InChIKey is RBQHTNXOFUMQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-16-5-7-17(8-6-16)13-14-27(15-18-9-11-19(12-10-18)23(28)29)24-26-21-4-2-3-20(25)22(21)30-24/h2-12H,13-15H2,1H3,(H,28,29).

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

4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 138607148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).