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

C26H24N2O7S — CID 34063639

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

(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 34063639) has the molecular formula C26H24N2O7S and a molecular weight of 508.55 g/mol. Its IUPAC name is (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 34063639
• Molecular Formula: C26H24N2O7S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.13
• IUPAC Name: (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1O
• InChI: InChI=1S/C26H24N2O7S/c1-5-35-19-12-16(8-11-18(19)30)21-20(22(31)15-6-9-17(34-4)10-7-15)23(32)25(33)28(21)26-27-13(2)24(36-26)14(3)29/h6-12,21,30-31H,5H2,1-4H3/t21-/m0/s1
• InChIKey: ROQYLWWIUFATEP-NRFANRHFSA-N
• XLogP: 4.39
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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 (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 34063639) is (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1O.

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

The InChIKey is ROQYLWWIUFATEP-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24N2O7S/c1-5-35-19-12-16(8-11-18(19)30)21-20(22(31)15-6-9-17(34-4)10-7-15)23(32)25(33)28(21)26-27-13(2)24(36-26)14(3)29/h6-12,21,30-31H,5H2,1-4H3/t21-/m0/s1.

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

(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 508.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 34063639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).