(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H19N3O6S2 — CID 108722868

About (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722868) has the molecular formula C25H19N3O6S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108722868
• Molecular Formula: C25H19N3O6S2
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.07
• IUPAC Name: (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2cccs2)cc1
• InChI: InChI=1S/C25H19N3O6S2/c1-13(2)34-16-8-5-14(6-9-16)22(29)20-21(18-4-3-11-35-18)27(24(31)23(20)30)25-26-17-10-7-15(28(32)33)12-19(17)36-25/h3-13,21,29H,1-2H3/b22-20+
• InChIKey: FDTREZKFNRSNBI-LSDHQDQOSA-N
• XLogP: 5.68
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.68
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-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722868) is (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2cccs2)cc1.

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

The InChIKey is FDTREZKFNRSNBI-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H19N3O6S2/c1-13(2)34-16-8-5-14(6-9-16)22(29)20-21(18-4-3-11-35-18)27(24(31)23(20)30)25-26-17-10-7-15(28(32)33)12-19(17)36-25/h3-13,21,29H,1-2H3/b22-20+.

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

(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 521.58 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).