(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C26H18F2N2O3S — CID 98374219

About (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 98374219) has the molecular formula C26H18F2N2O3S and a molecular weight of 476.50 g/mol. Its IUPAC name is (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 98374219
• Molecular Formula: C26H18F2N2O3S
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.10
• IUPAC Name: (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1
• InChI: InChI=1S/C26H18F2N2O3S/c1-13-11-14(2)21-19(12-13)34-26(29-21)30-22(17-5-3-4-6-18(17)28)20(24(32)25(30)33)23(31)15-7-9-16(27)10-8-15/h3-12,22,31H,1-2H3/b23-20+/t22-/m0/s1
• InChIKey: GAKWOLZLGCUDGU-HFEWCJDKSA-N
• XLogP: 5.82
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 98374219) is (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1.

What is the InChIKey of (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is GAKWOLZLGCUDGU-HFEWCJDKSA-N. The full InChI is InChI=1S/C26H18F2N2O3S/c1-13-11-14(2)21-19(12-13)34-26(29-21)30-22(17-5-3-4-6-18(17)28)20(24(32)25(30)33)23(31)15-7-9-16(27)10-8-15/h3-12,22,31H,1-2H3/b23-20+/t22-/m0/s1.

What are the key properties of (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 476.50 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98374219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).