(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

C27H25N3O6S — CID 6310339

About (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 6310339) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 6310339
• Molecular Formula: C27H25N3O6S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.15
• IUPAC Name: (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2ccc(N(C)C)cc2)nc1C
• InChI: InChI=1S/C27H25N3O6S/c1-14-25(15(2)31)37-27(28-14)30-22(16-5-8-18(9-6-16)29(3)4)21(24(33)26(30)34)23(32)17-7-10-19-20(13-17)36-12-11-35-19/h5-10,13,22,32H,11-12H2,1-4H3/b23-21+
• InChIKey: MFNFELYRXSMCNB-XTQSDGFTSA-N
• XLogP: 4.12
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.12
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)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 6310339) is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2ccc(N(C)C)cc2)nc1C.

What is the InChIKey of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The InChIKey is MFNFELYRXSMCNB-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-14-25(15(2)31)37-27(28-14)30-22(16-5-8-18(9-6-16)29(3)4)21(24(33)26(30)34)23(32)17-7-10-19-20(13-17)36-12-11-35-19/h5-10,13,22,32H,11-12H2,1-4H3/b23-21+.

What are the key properties of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 519.58 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6310339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).