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

C28H21ClN2O4S — CID 6191232

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

(4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6191232) has the molecular formula C28H21ClN2O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6191232
• Molecular Formula: C28H21ClN2O4S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.09
• IUPAC Name: (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)C2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H21ClN2O4S/c1-17-4-2-3-5-20(17)16-35-22-12-8-19(9-13-22)25(32)23-24(18-6-10-21(29)11-7-18)31(27(34)26(23)33)28-30-14-15-36-28/h2-15,24,32H,16H2,1H3/b25-23+
• InChIKey: ZHGMBKVZBCDPSO-WJTDDFOZSA-N
• XLogP: 6.31
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 6191232) is (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)C2c2ccc(Cl)cc2)cc1.

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

The InChIKey is ZHGMBKVZBCDPSO-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H21ClN2O4S/c1-17-4-2-3-5-20(17)16-35-22-12-8-19(9-13-22)25(32)23-24(18-6-10-21(29)11-7-18)31(27(34)26(23)33)28-30-14-15-36-28/h2-15,24,32H,16H2,1H3/b25-23+.

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

(4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 517.01 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6191232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).