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

C31H32N2O8S — CID 98331173

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

(4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 98331173) has the molecular formula C31H32N2O8S and a molecular weight of 592.67 g/mol. Its IUPAC name is (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98331173
• Molecular Formula: C31H32N2O8S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.19
• IUPAC Name: (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OCC
• InChI: InChI=1S/C31H32N2O8S/c1-5-7-12-39-21-10-8-19(15-23(21)38-6-2)26-25(27(35)20-9-11-22-24(16-20)41-14-13-40-22)28(36)30(37)33(26)31-32-17(3)29(42-31)18(4)34/h8-11,15-16,26,35H,5-7,12-14H2,1-4H3/b27-25+/t26-/m0/s1
• InChIKey: GUXQUNIZHZYFBE-CZNAVJSXSA-N
• XLogP: 5.63
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 98331173) is (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OCC.

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

The InChIKey is GUXQUNIZHZYFBE-CZNAVJSXSA-N. The full InChI is InChI=1S/C31H32N2O8S/c1-5-7-12-39-21-10-8-19(15-23(21)38-6-2)26-25(27(35)20-9-11-22-24(16-20)41-14-13-40-22)28(36)30(37)33(26)31-32-17(3)29(42-31)18(4)34/h8-11,15-16,26,35H,5-7,12-14H2,1-4H3/b27-25+/t26-/m0/s1.

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

(4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 592.67 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98331173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).