2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

C33H32N4O7S — CID 155091487

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 155091487) has the molecular formula C33H32N4O7S and a molecular weight of 628.71 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
• PubChem CID: 155091487
• Molecular Formula: C33H32N4O7S
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.20
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
• SMILES: Cc1ccc2nc(-c3ccc(NCCOCCOCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)sc2c1
• InChI: InChI=1S/C33H32N4O7S/c1-20-5-10-24-27(19-20)45-31(35-24)21-6-8-22(9-7-21)34-13-14-42-15-16-43-17-18-44-26-4-2-3-23-29(26)33(41)37(32(23)40)25-11-12-28(38)36-30(25)39/h2-10,19,25,34H,11-18H2,1H3,(H,36,38,39)
• InChIKey: GOPSDVBTHNIRPX-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (CID 155091487) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is Cc1ccc2nc(-c3ccc(NCCOCCOCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)sc2c1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The InChIKey is GOPSDVBTHNIRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O7S/c1-20-5-10-24-27(19-20)45-31(35-24)21-6-8-22(9-7-21)34-13-14-42-15-16-43-17-18-44-26-4-2-3-23-29(26)33(41)37(32(23)40)25-11-12-28(38)36-30(25)39/h2-10,19,25,34H,11-18H2,1H3,(H,36,38,39).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 628.71 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 155091487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).