2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

C28H25F3N2O6S — CID 154297958

About 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 154297958) has the molecular formula C28H25F3N2O6S and a molecular weight of 574.58 g/mol. Its IUPAC name is 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
• PubChem CID: 154297958
• Molecular Formula: C28H25F3N2O6S
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.14
• IUPAC Name: 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
• SMILES: CON=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCOc1ccc(C(C)(OCC(F)(F)F)C(=O)O)cc1
• InChI: InChI=1S/C28H25F3N2O6S/c1-27(25(34)35,39-17-28(29,30)31)20-9-11-21(12-10-20)38-15-14-33-22-13-8-19(16-23(22)40-26(33)36)24(32-37-2)18-6-4-3-5-7-18/h3-13,16H,14-15,17H2,1-2H3,(H,34,35)
• InChIKey: LITGYFWEAFPOGG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

The IUPAC name of 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 154297958) is 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

What is the SMILES notation for 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

The canonical SMILES for 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is CON=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCOc1ccc(C(C)(OCC(F)(F)F)C(=O)O)cc1.

What is the InChIKey of 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

The InChIKey is LITGYFWEAFPOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O6S/c1-27(25(34)35,39-17-28(29,30)31)20-9-11-21(12-10-20)38-15-14-33-22-13-8-19(16-23(22)40-26(33)36)24(32-37-2)18-6-4-3-5-7-18/h3-13,16H,14-15,17H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 574.58 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 154297958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).