(4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C24H14BrClN2O3S — CID 98379133

About (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98379133) has the molecular formula C24H14BrClN2O3S and a molecular weight of 525.81 g/mol. Its IUPAC name is (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98379133
• Molecular Formula: C24H14BrClN2O3S
• Molecular Weight: 525.81 g/mol
• Exact Mass: 523.96
• IUPAC Name: (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccc(Br)cc3s2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1
• InChI: InChI=1S/C24H14BrClN2O3S/c25-15-8-11-17-18(12-15)32-24(27-17)28-20(13-6-9-16(26)10-7-13)19(22(30)23(28)31)21(29)14-4-2-1-3-5-14/h1-12,20,29H/b21-19+/t20-/m1/s1
• InChIKey: VFOLQLCHSYQTJW-YDJIHCHBSA-N
• XLogP: 6.34
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.81
LogP ≤ 5	6.34
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-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 98379133) is (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(Br)cc3s2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1.

What is the InChIKey of (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is VFOLQLCHSYQTJW-YDJIHCHBSA-N. The full InChI is InChI=1S/C24H14BrClN2O3S/c25-15-8-11-17-18(12-15)32-24(27-17)28-20(13-6-9-16(26)10-7-13)19(22(30)23(28)31)21(29)14-4-2-1-3-5-14/h1-12,20,29H/b21-19+/t20-/m1/s1.

What are the key properties of (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

(4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 525.81 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98379133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).