(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C34H25FN2O7S — CID 6275248

About (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6275248) has the molecular formula C34H25FN2O7S and a molecular weight of 624.65 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6275248
• Molecular Formula: C34H25FN2O7S
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.14
• IUPAC Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H25FN2O7S/c1-41-26-15-20(7-11-24(26)44-18-19-5-3-2-4-6-19)30-29(31(38)21-8-12-25-27(16-21)43-14-13-42-25)32(39)33(40)37(30)34-36-23-10-9-22(35)17-28(23)45-34/h2-12,15-17,30,38H,13-14,18H2,1H3/b31-29+
• InChIKey: RXUKGIPFNKYZQI-OWWNRXNESA-N
• XLogP: 6.42
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	6.42
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6275248) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1OCc1ccccc1.

What is the InChIKey of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is RXUKGIPFNKYZQI-OWWNRXNESA-N. The full InChI is InChI=1S/C34H25FN2O7S/c1-41-26-15-20(7-11-24(26)44-18-19-5-3-2-4-6-19)30-29(31(38)21-8-12-25-27(16-21)43-14-13-42-25)32(39)33(40)37(30)34-36-23-10-9-22(35)17-28(23)45-34/h2-12,15-17,30,38H,13-14,18H2,1H3/b31-29+.

What are the key properties of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 624.65 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6275248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).