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

C28H20Cl2N2O4S — CID 4698022

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

5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 4698022) has the molecular formula C28H20Cl2N2O4S and a molecular weight of 551.45 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 4698022
• Molecular Formula: C28H20Cl2N2O4S
• Molecular Weight: 551.45 g/mol
• Exact Mass: 550.05
• IUPAC Name: 5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(c4nccs4)C3c3ccc(Cl)c(Cl)c3)cc2)c1
• InChI: InChI=1S/C28H20Cl2N2O4S/c1-16-3-2-4-17(13-16)15-36-20-8-5-18(6-9-20)25(33)23-24(19-7-10-21(29)22(30)14-19)32(27(35)26(23)34)28-31-11-12-37-28/h2-14,24,33H,15H2,1H3
• InChIKey: XLNXZNXCYQVPTR-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	6.96
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 5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 4698022) is 5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(c4nccs4)C3c3ccc(Cl)c(Cl)c3)cc2)c1.

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

The InChIKey is XLNXZNXCYQVPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4S/c1-16-3-2-4-17(13-16)15-36-20-8-5-18(6-9-20)25(33)23-24(19-7-10-21(29)22(30)14-19)32(27(35)26(23)34)28-31-11-12-37-28/h2-14,24,33H,15H2,1H3.

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

5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 551.45 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).