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

C28H21FN2O5S — CID 41084781

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 41084781) has the molecular formula C28H21FN2O5S and a molecular weight of 516.55 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 41084781
• Molecular Formula: C28H21FN2O5S
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.12
• IUPAC Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3F)sc2c1
• InChI: InChI=1S/C28H21FN2O5S/c1-14-11-15(2)23-21(12-14)37-28(30-23)31-24(17-5-3-4-6-18(17)29)22(26(33)27(31)34)25(32)16-7-8-19-20(13-16)36-10-9-35-19/h3-8,11-13,24,32H,9-10H2,1-2H3/t24-/m0/s1
• InChIKey: VNNIUYGBATWYTQ-DEOSSOPVSA-N
• XLogP: 5.45
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	5.45
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 (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 41084781) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3F)sc2c1.

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

The InChIKey is VNNIUYGBATWYTQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H21FN2O5S/c1-14-11-15(2)23-21(12-14)37-28(30-23)31-24(17-5-3-4-6-18(17)29)22(26(33)27(31)34)25(32)16-7-8-19-20(13-16)36-10-9-35-19/h3-8,11-13,24,32H,9-10H2,1-2H3/t24-/m0/s1.

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 516.55 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41084781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).