(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H20N4O6S — CID 108724906

About (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724906) has the molecular formula C26H20N4O6S and a molecular weight of 516.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724906
• Molecular Formula: C26H20N4O6S
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.11
• IUPAC Name: (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C1c1cccnc1
• InChI: InChI=1S/C26H20N4O6S/c1-13-9-14(2)24(36-3)17(10-13)22(31)20-21(15-5-4-8-27-12-15)29(25(33)23(20)32)26-28-18-7-6-16(30(34)35)11-19(18)37-26/h4-12,21,31H,1-3H3/b22-20+
• InChIKey: NDGVDALUOWAXFH-LSDHQDQOSA-N
• XLogP: 4.85
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724906) is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C1c1cccnc1.

What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is NDGVDALUOWAXFH-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H20N4O6S/c1-13-9-14(2)24(36-3)17(10-13)22(31)20-21(15-5-4-8-27-12-15)29(25(33)23(20)32)26-28-18-7-6-16(30(34)35)11-19(18)37-26/h4-12,21,31H,1-3H3/b22-20+.

What are the key properties of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 516.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).