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

C26H18BrFN2O5S — CID 3427806

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3427806) has the molecular formula C26H18BrFN2O5S and a molecular weight of 569.41 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3427806
• Molecular Formula: C26H18BrFN2O5S
• Molecular Weight: 569.41 g/mol
• Exact Mass: 568.01
• IUPAC Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(Br)c1O
• InChI: InChI=1S/C26H18BrFN2O5S/c1-12-3-5-13(6-4-12)22(31)20-21(14-9-16(27)23(32)18(10-14)35-2)30(25(34)24(20)33)26-29-17-8-7-15(28)11-19(17)36-26/h3-11,21,31-32H,1-2H3
• InChIKey: RYVILBAOPQXQMF-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.41
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 3427806) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(Br)c1O.

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

The InChIKey is RYVILBAOPQXQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrFN2O5S/c1-12-3-5-13(6-4-12)22(31)20-21(14-9-16(27)23(32)18(10-14)35-2)30(25(34)24(20)33)26-29-17-8-7-15(28)11-19(17)36-26/h3-11,21,31-32H,1-2H3.

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 569.41 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3427806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).