(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C27H19FN2O5S — CID 41077277

About (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 41077277) has the molecular formula C27H19FN2O5S and a molecular weight of 502.52 g/mol. Its IUPAC name is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 41077277
• Molecular Formula: C27H19FN2O5S
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.10
• IUPAC Name: (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3F)sc2c1
• InChI: InChI=1S/C27H19FN2O5S/c1-14-6-8-18-21(12-14)36-27(29-18)30-23(16-4-2-3-5-17(16)28)22(25(32)26(30)33)24(31)15-7-9-19-20(13-15)35-11-10-34-19/h2-9,12-13,23,31H,10-11H2,1H3/t23-/m1/s1
• InChIKey: GYHBRMFWTZADKJ-HSZRJFAPSA-N
• XLogP: 5.14
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	5.14
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 (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 41077277) is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3F)sc2c1.

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

The InChIKey is GYHBRMFWTZADKJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H19FN2O5S/c1-14-6-8-18-21(12-14)36-27(29-18)30-23(16-4-2-3-5-17(16)28)22(25(32)26(30)33)24(31)15-7-9-19-20(13-15)35-11-10-34-19/h2-9,12-13,23,31H,10-11H2,1H3/t23-/m1/s1.

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

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 502.52 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41077277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).