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

C31H22N4O6S — CID 108724955

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

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724955) has the molecular formula C31H22N4O6S and a molecular weight of 578.61 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724955
• Molecular Formula: C31H22N4O6S
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.13
• IUPAC Name: (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2cccnc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H22N4O6S/c1-18-14-20(9-12-24(18)41-17-19-6-3-2-4-7-19)28(36)26-27(21-8-5-13-32-16-21)34(30(38)29(26)37)31-33-23-11-10-22(35(39)40)15-25(23)42-31/h2-16,27,36H,17H2,1H3/b28-26+
• InChIKey: VWSWLDSOAXITGA-BYCLXTJYSA-N
• XLogP: 6.11
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	6.11
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-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724955) is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)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-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2cccnc2)ccc1OCc1ccccc1.

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

The InChIKey is VWSWLDSOAXITGA-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H22N4O6S/c1-18-14-20(9-12-24(18)41-17-19-6-3-2-4-7-19)28(36)26-27(21-8-5-13-32-16-21)34(30(38)29(26)37)31-33-23-11-10-22(35(39)40)15-25(23)42-31/h2-16,27,36H,17H2,1H3/b28-26+.

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

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 578.61 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).