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

C26H22N2O7S — CID 41040157

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

(5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41040157) has the molecular formula C26H22N2O7S and a molecular weight of 506.54 g/mol. Its IUPAC name is (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 41040157
• Molecular Formula: C26H22N2O7S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.11
• IUPAC Name: (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
• InChI: InChI=1S/C26H22N2O7S/c1-13-24(14(2)29)36-26(27-13)28-21(15-4-7-17(33-3)8-5-15)20(23(31)25(28)32)22(30)16-6-9-18-19(12-16)35-11-10-34-18/h4-9,12,21,30H,10-11H2,1-3H3/t21-/m1/s1
• InChIKey: NOYAEPOMJGQDFT-OAQYLSRUSA-N
• XLogP: 4.06
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	4.06
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 (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 41040157) is (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1.

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

The InChIKey is NOYAEPOMJGQDFT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H22N2O7S/c1-13-24(14(2)29)36-26(27-13)28-21(15-4-7-17(33-3)8-5-15)20(23(31)25(28)32)22(30)16-6-9-18-19(12-16)35-11-10-34-18/h4-9,12,21,30H,10-11H2,1-3H3/t21-/m1/s1.

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

(5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 506.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41040157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).