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

C28H21FN2O6S — CID 6275161

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6275161) has the molecular formula C28H21FN2O6S and a molecular weight of 532.55 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6275161
• Molecular Formula: C28H21FN2O6S
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.11
• IUPAC Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C28H21FN2O6S/c1-2-35-18-7-3-15(4-8-18)24-23(25(32)16-5-10-20-21(13-16)37-12-11-36-20)26(33)27(34)31(24)28-30-19-9-6-17(29)14-22(19)38-28/h3-10,13-14,24,32H,2,11-12H2,1H3/b25-23+
• InChIKey: IUVYOKXHRVSBBH-WJTDDFOZSA-N
• XLogP: 5.23
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6275161) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1.

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

The InChIKey is IUVYOKXHRVSBBH-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H21FN2O6S/c1-2-35-18-7-3-15(4-8-18)24-23(25(32)16-5-10-20-21(13-16)37-12-11-36-20)26(33)27(34)31(24)28-30-19-9-6-17(29)14-22(19)38-28/h3-10,13-14,24,32H,2,11-12H2,1H3/b25-23+.

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 532.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6275161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).