1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

C24H17FN2O3S2 — CID 5211506

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (PubChem CID 5211506) has the molecular formula C24H17FN2O3S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
• PubChem CID: 5211506
• Molecular Formula: C24H17FN2O3S2
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.07
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(=O)C(C(=O)c4cccs4)C3c3ccccc3F)sc2c1
• InChI: InChI=1S/C24H17FN2O3S2/c1-12-10-13(2)19-17(11-12)32-24(26-19)27-20(14-6-3-4-7-15(14)25)18(22(29)23(27)30)21(28)16-8-5-9-31-16/h3-11,18,20H,1-2H3
• InChIKey: LXOWJPRGIAXCGQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 67.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	5.27
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 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (CID 5211506) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)C(C(=O)c4cccs4)C3c3ccccc3F)sc2c1.

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

The InChIKey is LXOWJPRGIAXCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O3S2/c1-12-10-13(2)19-17(11-12)32-24(26-19)27-20(14-6-3-4-7-15(14)25)18(22(29)23(27)30)21(28)16-8-5-9-31-16/h3-11,18,20H,1-2H3.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione has a molecular weight of 464.54 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5211506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).