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

C30H26N2O7S — CID 98381329

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

(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98381329) has the molecular formula C30H26N2O7S and a molecular weight of 558.61 g/mol. Its IUPAC name is (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98381329
• Molecular Formula: C30H26N2O7S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.15
• IUPAC Name: (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1
• InChI: InChI=1S/C30H26N2O7S/c1-3-11-37-20-6-4-5-17(14-20)26-25(27(33)18-7-10-22-23(15-18)39-13-12-38-22)28(34)29(35)32(26)30-31-21-9-8-19(36-2)16-24(21)40-30/h4-10,14-16,26,33H,3,11-13H2,1-2H3/b27-25+/t26-/m0/s1
• InChIKey: DCFSFZCUCLAPKV-CZNAVJSXSA-N
• XLogP: 5.49
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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 (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 98381329) is (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1.

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

The InChIKey is DCFSFZCUCLAPKV-CZNAVJSXSA-N. The full InChI is InChI=1S/C30H26N2O7S/c1-3-11-37-20-6-4-5-17(14-20)26-25(27(33)18-7-10-22-23(15-18)39-13-12-38-22)28(34)29(35)32(26)30-31-21-9-8-19(36-2)16-24(21)40-30/h4-10,14-16,26,33H,3,11-13H2,1-2H3/b27-25+/t26-/m0/s1.

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

(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 558.61 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98381329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).