4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione

C27H21FN2O4S — CID 3642407

About 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione

4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 3642407) has the molecular formula C27H21FN2O4S and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3642407
• Molecular Formula: C27H21FN2O4S
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.12
• IUPAC Name: 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H21FN2O4S/c1-3-34-19-11-8-17(9-12-19)24(31)22-23(16-6-4-15(2)5-7-16)30(26(33)25(22)32)27-29-20-13-10-18(28)14-21(20)35-27/h4-14,22-23H,3H2,1-2H3
• InChIKey: JNTCANIPWPBKOM-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 3642407) is 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(C)cc2)cc1.

What is the InChIKey of 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is JNTCANIPWPBKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4S/c1-3-34-19-11-8-17(9-12-19)24(31)22-23(16-6-4-15(2)5-7-16)30(26(33)25(22)32)27-29-20-13-10-18(28)14-21(20)35-27/h4-14,22-23H,3H2,1-2H3.

What are the key properties of 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?

4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 488.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3642407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).