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

C25H18N4O6S — CID 108724893

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

(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724893) has the molecular formula C25H18N4O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724893
• Molecular Formula: C25H18N4O6S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.09
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2cccnc2)c(C)c1
• InChI: InChI=1S/C25H18N4O6S/c1-13-10-16(35-2)6-7-17(13)22(30)20-21(14-4-3-9-26-12-14)28(24(32)23(20)31)25-27-18-8-5-15(29(33)34)11-19(18)36-25/h3-12,21,30H,1-2H3/b22-20+
• InChIKey: OABYDXRRJCGKNJ-LSDHQDQOSA-N
• XLogP: 4.54
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	4.54
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-(4-methoxy-2-methylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724893) is (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)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-(4-methoxy-2-methylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2cccnc2)c(C)c1.

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

The InChIKey is OABYDXRRJCGKNJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H18N4O6S/c1-13-10-16(35-2)6-7-17(13)22(30)20-21(14-4-3-9-26-12-14)28(24(32)23(20)31)25-27-18-8-5-15(29(33)34)11-19(18)36-25/h3-12,21,30H,1-2H3/b22-20+.

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

(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 502.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).