3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

C26H22ClN3O2S — CID 4564696

About 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (PubChem CID 4564696) has the molecular formula C26H22ClN3O2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
• PubChem CID: 4564696
• Molecular Formula: C26H22ClN3O2S
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.11
• IUPAC Name: 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)CC(NCCc5ccccc5Cl)C4=O)cc3)sc2c1
• InChI: InChI=1S/C26H22ClN3O2S/c1-16-6-11-21-23(14-16)33-25(29-21)18-7-9-19(10-8-18)30-24(31)15-22(26(30)32)28-13-12-17-4-2-3-5-20(17)27/h2-11,14,22,28H,12-13,15H2,1H3
• InChIKey: MESOKANCUCHSKW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.00
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?

The IUPAC name of 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (CID 4564696) is 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?

The canonical SMILES for 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is Cc1ccc2nc(-c3ccc(N4C(=O)CC(NCCc5ccccc5Cl)C4=O)cc3)sc2c1.

What is the InChIKey of 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?

The InChIKey is MESOKANCUCHSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S/c1-16-6-11-21-23(14-16)33-25(29-21)18-7-9-19(10-8-18)30-24(31)15-22(26(30)32)28-13-12-17-4-2-3-5-20(17)27/h2-11,14,22,28H,12-13,15H2,1H3.

What are the key properties of 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?

3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 476.00 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 4564696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).