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

C26H23ClN2O6S — CID 87884993

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

2-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-hydroxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 87884993) has the molecular formula C26H23ClN2O6S and a molecular weight of 527.00 g/mol. Its IUPAC name is 2-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-hydroxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-hydroxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 87884993
• Molecular Formula: C26H23ClN2O6S
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.10
• IUPAC Name: 2-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-hydroxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1ccc(OCCn2c(=O)sc3cc(/C(=N\O)c4cccc(Cl)c4)ccc32)cc1)C(=O)O
• InChI: InChI=1S/C26H23ClN2O6S/c1-26(2,24(30)31)35-20-9-7-19(8-10-20)34-13-12-29-21-11-6-17(15-22(21)36-25(29)32)23(28-33)16-4-3-5-18(27)14-16/h3-11,14-15,33H,12-13H2,1-2H3,(H,30,31)/b28-23-
• InChIKey: AMZBOJGXJKTDJP-NFFVHWSESA-N
• XLogP: 5.26
• TPSA: 110.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[(E)-C-(3-chlorophenyl)-N-hydroxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-hydroxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid (CID 87884993) is 2-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-hydroxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-hydroxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCn2c(=O)sc3cc(/C(=N\O)c4cccc(Cl)c4)ccc32)cc1)C(=O)O.

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

The InChIKey is AMZBOJGXJKTDJP-NFFVHWSESA-N. The full InChI is InChI=1S/C26H23ClN2O6S/c1-26(2,24(30)31)35-20-9-7-19(8-10-20)34-13-12-29-21-11-6-17(15-22(21)36-25(29)32)23(28-33)16-4-3-5-18(27)14-16/h3-11,14-15,33H,12-13H2,1-2H3,(H,30,31)/b28-23-.

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

2-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-hydroxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 527.00 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-hydroxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 87884993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).