(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C28H28N2O6S — CID 6120029

About (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6120029) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6120029
• Molecular Formula: C28H28N2O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)C2c2cccc(OCC)c2)cc1
• InChI: InChI=1S/C28H28N2O6S/c1-5-14-36-20-12-10-18(11-13-20)24(32)22-23(19-8-7-9-21(15-19)35-6-2)30(27(34)25(22)33)28-29-16(3)26(37-28)17(4)31/h7-13,15,23,32H,5-6,14H2,1-4H3/b24-22+
• InChIKey: OYZARNFAIGFNSO-ZNTNEXAZSA-N
• XLogP: 5.47
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.47
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)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6120029) is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)C2c2cccc(OCC)c2)cc1.

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

The InChIKey is OYZARNFAIGFNSO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-5-14-36-20-12-10-18(11-13-20)24(32)22-23(19-8-7-9-21(15-19)35-6-2)30(27(34)25(22)33)28-29-16(3)26(37-28)17(4)31/h7-13,15,23,32H,5-6,14H2,1-4H3/b24-22+.

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

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 520.61 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6120029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).