2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid

C28H28N2O6S — CID 73414987

About 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid

2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 73414987) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 73414987
• Molecular Formula: C28H28N2O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CON=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCCOc1ccc(OC(C)(C)C(=O)O)cc1
• InChI: InChI=1S/C28H28N2O6S/c1-28(2,26(31)32)36-22-13-11-21(12-14-22)35-17-7-16-30-23-15-10-20(18-24(23)37-27(30)33)25(29-34-3)19-8-5-4-6-9-19/h4-6,8-15,18H,7,16-17H2,1-3H3,(H,31,32)
• InChIKey: SUYHFVBZTJHAPN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid (CID 73414987) is 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid is CON=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCCOc1ccc(OC(C)(C)C(=O)O)cc1.

What is the InChIKey of 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid?

The InChIKey is SUYHFVBZTJHAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-28(2,26(31)32)36-22-13-11-21(12-14-22)35-17-7-16-30-23-15-10-20(18-24(23)37-27(30)33)25(29-34-3)19-8-5-4-6-9-19/h4-6,8-15,18H,7,16-17H2,1-3H3,(H,31,32).

What are the key properties of 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid?

2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 520.61 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 73414987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).