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

C30H26N2O6S — CID 98376266

About (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-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-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98376266) has the molecular formula C30H26N2O6S and a molecular weight of 542.61 g/mol. Its IUPAC name is (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-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-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98376266
• Molecular Formula: C30H26N2O6S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.15
• IUPAC Name: (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-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(C)cc3s2)c1
• InChI: InChI=1S/C30H26N2O6S/c1-3-11-36-20-6-4-5-18(15-20)26-25(27(33)19-8-10-22-23(16-19)38-13-12-37-22)28(34)29(35)32(26)30-31-21-9-7-17(2)14-24(21)39-30/h4-10,14-16,26,33H,3,11-13H2,1-2H3/b27-25+/t26-/m0/s1
• InChIKey: MBUDKLVJUMSIJL-CZNAVJSXSA-N
• XLogP: 5.79
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methyl-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-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 98376266) is (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-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-methyl-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-methyl-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(C)cc3s2)c1.

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

The InChIKey is MBUDKLVJUMSIJL-CZNAVJSXSA-N. The full InChI is InChI=1S/C30H26N2O6S/c1-3-11-36-20-6-4-5-18(15-20)26-25(27(33)19-8-10-22-23(16-19)38-13-12-37-22)28(34)29(35)32(26)30-31-21-9-7-17(2)14-24(21)39-30/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-methyl-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-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98376266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).