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

C26H19BrN2O6S — CID 3407995

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3407995) has the molecular formula C26H19BrN2O6S and a molecular weight of 567.42 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3407995
• Molecular Formula: C26H19BrN2O6S
• Molecular Weight: 567.42 g/mol
• Exact Mass: 566.01
• IUPAC Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-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)C3c3cc(Br)c(O)c(OC)c3)sc2c1
• InChI: InChI=1S/C26H19BrN2O6S/c1-34-15-8-9-17-19(12-15)36-26(28-17)29-21(14-10-16(27)23(31)18(11-14)35-2)20(24(32)25(29)33)22(30)13-6-4-3-5-7-13/h3-12,21,30-31H,1-2H3
• InChIKey: WWFATKMKGWFDQI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.42
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3407995) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-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)C3c3cc(Br)c(O)c(OC)c3)sc2c1.

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

The InChIKey is WWFATKMKGWFDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O6S/c1-34-15-8-9-17-19(12-15)36-26(28-17)29-21(14-10-16(27)23(31)18(11-14)35-2)20(24(32)25(29)33)22(30)13-6-4-3-5-7-13/h3-12,21,30-31H,1-2H3.

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 567.42 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3407995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).