5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C25H17BrN2O4S — CID 3708285

About 5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3708285) has the molecular formula C25H17BrN2O4S and a molecular weight of 521.39 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3708285
• Molecular Formula: C25H17BrN2O4S
• Molecular Weight: 521.39 g/mol
• Exact Mass: 520.01
• IUPAC Name: 5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3cccc(Br)c3)sc2c1
• InChI: InChI=1S/C25H17BrN2O4S/c1-32-17-10-11-18-19(13-17)33-25(27-18)28-21(15-8-5-9-16(26)12-15)20(23(30)24(28)31)22(29)14-6-3-2-4-7-14/h2-13,21,29H,1H3
• InChIKey: LHAHKLURDVJANK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.39
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3708285) is 5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3cccc(Br)c3)sc2c1.

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

The InChIKey is LHAHKLURDVJANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN2O4S/c1-32-17-10-11-18-19(13-17)33-25(27-18)28-21(15-8-5-9-16(26)12-15)20(23(30)24(28)31)22(29)14-6-3-2-4-7-14/h2-13,21,29H,1H3.

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

5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 521.39 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3708285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).