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

C28H21FN2O7S — CID 5117458

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 5117458) has the molecular formula C28H21FN2O7S and a molecular weight of 548.55 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 5117458
• Molecular Formula: C28H21FN2O7S
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.11
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1O
• InChI: InChI=1S/C28H21FN2O7S/c1-2-36-20-11-14(3-7-18(20)32)24-23(25(33)15-4-8-19-21(12-15)38-10-9-37-19)26(34)27(35)31(24)28-30-17-6-5-16(29)13-22(17)39-28/h3-8,11-13,24,32-33H,2,9-10H2,1H3
• InChIKey: LMWSSIZXBLUUCI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
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 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 5117458) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1O.

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

The InChIKey is LMWSSIZXBLUUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O7S/c1-2-36-20-11-14(3-7-18(20)32)24-23(25(33)15-4-8-19-21(12-15)38-10-9-37-19)26(34)27(35)31(24)28-30-17-6-5-16(29)13-22(17)39-28/h3-8,11-13,24,32-33H,2,9-10H2,1H3.

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 548.55 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5117458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).