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

C26H20BrN3O5S — CID 6299135

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

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6299135) has the molecular formula C26H20BrN3O5S and a molecular weight of 566.43 g/mol. Its IUPAC name is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6299135
• Molecular Formula: C26H20BrN3O5S
• Molecular Weight: 566.43 g/mol
• Exact Mass: 565.03
• IUPAC Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc(Br)c1O
• InChI: InChI=1S/C26H20BrN3O5S/c1-12-8-13(2)20-18(9-12)36-26(29-20)30-21(15-10-16(27)23(32)17(11-15)35-3)19(24(33)25(30)34)22(31)14-4-6-28-7-5-14/h4-11,21,31-32H,1-3H3/b22-19+
• InChIKey: YNLPBNSNFZOMSM-ZBJSNUHESA-N
• XLogP: 5.41
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.43
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 (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 6299135) is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc(Br)c1O.

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

The InChIKey is YNLPBNSNFZOMSM-ZBJSNUHESA-N. The full InChI is InChI=1S/C26H20BrN3O5S/c1-12-8-13(2)20-18(9-12)36-26(29-20)30-21(15-10-16(27)23(32)17(11-15)35-3)19(24(33)25(30)34)22(31)14-4-6-28-7-5-14/h4-11,21,31-32H,1-3H3/b22-19+.

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

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 566.43 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6299135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).