1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione

C25H16F2N2O3S — CID 3444119

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione (PubChem CID 3444119) has the molecular formula C25H16F2N2O3S and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
• PubChem CID: 3444119
• Molecular Formula: C25H16F2N2O3S
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.08
• IUPAC Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(=O)C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H16F2N2O3S/c1-13-2-4-15(5-3-13)22(30)20-21(14-6-8-16(26)9-7-14)29(24(32)23(20)31)25-28-18-11-10-17(27)12-19(18)33-25/h2-12,20-21H,1H3
• InChIKey: UDFXULIJKHCPCM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 67.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione (CID 3444119) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione is Cc1ccc(C(=O)C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(F)cc2)cc1.

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

The InChIKey is UDFXULIJKHCPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N2O3S/c1-13-2-4-15(5-3-13)22(30)20-21(14-6-8-16(26)9-7-14)29(24(32)23(20)31)25-28-18-11-10-17(27)12-19(18)33-25/h2-12,20-21H,1H3.

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione has a molecular weight of 462.48 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3444119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).