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

C27H27FN2O3S — CID 138607031

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

4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 138607031) has the molecular formula C27H27FN2O3S and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid
• PubChem CID: 138607031
• Molecular Formula: C27H27FN2O3S
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.17
• IUPAC Name: 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid
• SMILES: CC(C)COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(F)c3s2)cc1
• InChI: InChI=1S/C27H27FN2O3S/c1-18(2)17-33-22-12-8-19(9-13-22)14-15-30(16-20-6-10-21(11-7-20)26(31)32)27-29-24-5-3-4-23(28)25(24)34-27/h3-13,18H,14-17H2,1-2H3,(H,31,32)
• InChIKey: NVQWWLQUPQJTSC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid (CID 138607031) is 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid is CC(C)COc1ccc(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-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid?

The InChIKey is NVQWWLQUPQJTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3S/c1-18(2)17-33-22-12-8-19(9-13-22)14-15-30(16-20-6-10-21(11-7-20)26(31)32)27-29-24-5-3-4-23(28)25(24)34-27/h3-13,18H,14-17H2,1-2H3,(H,31,32).

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

4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 478.59 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 138607031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).