(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C30H26N2O5S — CID 6220109

About (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6220109) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6220109
• Molecular Formula: C30H26N2O5S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.16
• IUPAC Name: (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nccs2)cc1
• InChI: InChI=1S/C30H26N2O5S/c1-3-36-23-11-7-21(8-12-23)26-25(28(34)29(35)32(26)30-31-15-16-38-30)27(33)22-9-13-24(14-10-22)37-18-20-6-4-5-19(2)17-20/h4-17,26,33H,3,18H2,1-2H3/b27-25+
• InChIKey: CECIJFWGVKLNEO-IMVLJIQESA-N
• XLogP: 6.06
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 6220109) is (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nccs2)cc1.

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

The InChIKey is CECIJFWGVKLNEO-IMVLJIQESA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-3-36-23-11-7-21(8-12-23)26-25(28(34)29(35)32(26)30-31-15-16-38-30)27(33)22-9-13-24(14-10-22)37-18-20-6-4-5-19(2)17-20/h4-17,26,33H,3,18H2,1-2H3/b27-25+.

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

(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 526.61 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6220109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).