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

C28H27N3O4S — CID 4206873

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

3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (PubChem CID 4206873) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
• PubChem CID: 4206873
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc(CCNC2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1OC
• InChI: InChI=1S/C28H27N3O4S/c1-17-4-10-21-25(14-17)36-27(30-21)19-6-8-20(9-7-19)31-26(32)16-22(28(31)33)29-13-12-18-5-11-23(34-2)24(15-18)35-3/h4-11,14-15,22,29H,12-13,16H2,1-3H3
• InChIKey: AUDBHUDBHBANAQ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (CID 4206873) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.

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

The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is COc1ccc(CCNC2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1OC.

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

The InChIKey is AUDBHUDBHBANAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-17-4-10-21-25(14-17)36-27(30-21)19-6-8-20(9-7-19)31-26(32)16-22(28(31)33)29-13-12-18-5-11-23(34-2)24(15-18)35-3/h4-11,14-15,22,29H,12-13,16H2,1-3H3.

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

3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 501.61 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 4206873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).