2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C23H22N4O3S — CID 41116552

About 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 41116552) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
• PubChem CID: 41116552
• Molecular Formula: C23H22N4O3S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.14
• IUPAC Name: 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
• SMILES: Cc1cc(C)c2nc(N3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)sc2c1
• InChI: InChI=1S/C23H22N4O3S/c1-14-11-15(2)20-18(12-14)31-23(24-20)26-9-7-25(8-10-26)19(28)13-27-21(29)16-5-3-4-6-17(16)22(27)30/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: BXTSORGRSABXPR-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 41116552) is 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is Cc1cc(C)c2nc(N3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)sc2c1.

What is the InChIKey of 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The InChIKey is BXTSORGRSABXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-14-11-15(2)20-18(12-14)31-23(24-20)26-9-7-25(8-10-26)19(28)13-27-21(29)16-5-3-4-6-17(16)22(27)30/h3-6,11-12H,7-10,13H2,1-2H3.

What are the key properties of 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 434.52 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 41116552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).