(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C29H23BrN2O6S — CID 45128627

About (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 45128627) has the molecular formula C29H23BrN2O6S and a molecular weight of 607.48 g/mol. Its IUPAC name is (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 45128627
• Molecular Formula: C29H23BrN2O6S
• Molecular Weight: 607.48 g/mol
• Exact Mass: 606.05
• IUPAC Name: (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(Br)c1O
• InChI: InChI=1S/C29H23BrN2O6S/c1-13-4-6-19-22(8-13)39-29(31-19)32-24(17-11-18(30)26(34)21(12-17)37-3)23(27(35)28(32)36)25(33)15-5-7-20-16(10-15)9-14(2)38-20/h4-8,10-12,14,24,33-34H,9H2,1-3H3/b25-23-
• InChIKey: UXUCTMCKQMZBIH-BZZOAKBMSA-N
• XLogP: 6.03
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.48
LogP ≤ 5	6.03
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 (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 45128627) is (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(Br)c1O.

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

The InChIKey is UXUCTMCKQMZBIH-BZZOAKBMSA-N. The full InChI is InChI=1S/C29H23BrN2O6S/c1-13-4-6-19-22(8-13)39-29(31-19)32-24(17-11-18(30)26(34)21(12-17)37-3)23(27(35)28(32)36)25(33)15-5-7-20-16(10-15)9-14(2)38-20/h4-8,10-12,14,24,33-34H,9H2,1-3H3/b25-23-.

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

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 607.48 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 45128627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).