2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid

C27H25ClN2O6S — CID 91354199

About 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid

2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 91354199) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 91354199
• Molecular Formula: C27H25ClN2O6S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.11
• IUPAC Name: 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CON=C(c1cccc(Cl)c1)c1ccc2c(c1)sc(=O)n2CCOc1ccc(OC(C)(C)C(=O)O)cc1
• InChI: InChI=1S/C27H25ClN2O6S/c1-27(2,25(31)32)36-21-10-8-20(9-11-21)35-14-13-30-22-12-7-18(16-23(22)37-26(30)33)24(29-34-3)17-5-4-6-19(28)15-17/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)
• InChIKey: PRGUYEAAASZEHT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	5.44
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-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid (CID 91354199) is 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid is CON=C(c1cccc(Cl)c1)c1ccc2c(c1)sc(=O)n2CCOc1ccc(OC(C)(C)C(=O)O)cc1.

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

The InChIKey is PRGUYEAAASZEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-27(2,25(31)32)36-21-10-8-20(9-11-21)35-14-13-30-22-12-7-18(16-23(22)37-26(30)33)24(29-34-3)17-5-4-6-19(28)15-17/h4-12,15-16H,13-14H2,1-3H3,(H,31,32).

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

2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 541.03 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 91354199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).