(4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C33H23FN2O5S — CID 45132769

About (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 45132769) has the molecular formula C33H23FN2O5S and a molecular weight of 578.62 g/mol. Its IUPAC name is (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 45132769
• Molecular Formula: C33H23FN2O5S
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.13
• IUPAC Name: (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4nc5ccc(F)cc5s4)C3c3cccc(Oc4ccccc4)c3)ccc2O1
• InChI: InChI=1S/C33H23FN2O5S/c1-18-14-21-15-20(10-13-26(21)40-18)30(37)28-29(19-6-5-9-24(16-19)41-23-7-3-2-4-8-23)36(32(39)31(28)38)33-35-25-12-11-22(34)17-27(25)42-33/h2-13,15-18,29,37H,14H2,1H3/b30-28-
• InChIKey: JNLZAFHFFATULK-HYOGKJQXSA-N
• XLogP: 7.18
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 45132769) is (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4nc5ccc(F)cc5s4)C3c3cccc(Oc4ccccc4)c3)ccc2O1.

What is the InChIKey of (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is JNLZAFHFFATULK-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H23FN2O5S/c1-18-14-21-15-20(10-13-26(21)40-18)30(37)28-29(19-6-5-9-24(16-19)41-23-7-3-2-4-8-23)36(32(39)31(28)38)33-35-25-12-11-22(34)17-27(25)42-33/h2-13,15-18,29,37H,14H2,1H3/b30-28-.

What are the key properties of (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 578.62 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 45132769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).