1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C31H34N2O6S — CID 3417252

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3417252) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3417252
• Molecular Formula: C31H34N2O6S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.21
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OCC
• InChI: InChI=1S/C31H34N2O6S/c1-6-8-9-16-39-23-15-14-22(17-24(23)38-7-2)26-25(27(35)21-12-10-18(3)11-13-21)28(36)30(37)33(26)31-32-19(4)29(40-31)20(5)34/h10-15,17,26,35H,6-9,16H2,1-5H3
• InChIKey: HBCVQIIUIGLBEV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	6.56
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': '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 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 3417252) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OCC.

What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is HBCVQIIUIGLBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-6-8-9-16-39-23-15-14-22(17-24(23)38-7-2)26-25(27(35)21-12-10-18(3)11-13-21)28(36)30(37)33(26)31-32-19(4)29(40-31)20(5)34/h10-15,17,26,35H,6-9,16H2,1-5H3.

What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 562.69 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3417252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).