3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid

C24H19F3N2O2S — CID 59773052

About 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid

3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid (PubChem CID 59773052) has the molecular formula C24H19F3N2O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid
• PubChem CID: 59773052
• Molecular Formula: C24H19F3N2O2S
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.11
• IUPAC Name: 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid
• SMILES: O=C(O)CCNCc1ccc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
• InChI: InChI=1S/C24H19F3N2O2S/c25-24(26,27)19-13-17(7-8-18(19)16-4-2-1-3-5-16)23-29-20-12-15(6-9-21(20)32-23)14-28-11-10-22(30)31/h1-9,12-13,28H,10-11,14H2,(H,30,31)
• InChIKey: PFLHNXVUTWDFDF-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid?

The IUPAC name of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid (CID 59773052) is 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid?

The canonical SMILES for 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1.

What is the InChIKey of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid?

The InChIKey is PFLHNXVUTWDFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2S/c25-24(26,27)19-13-17(7-8-18(19)16-4-2-1-3-5-16)23-29-20-12-15(6-9-21(20)32-23)14-28-11-10-22(30)31/h1-9,12-13,28H,10-11,14H2,(H,30,31).

What are the key properties of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid?

3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid has a molecular weight of 456.49 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 59773052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).