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

C28H21N3O6S — CID 4262555

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

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 4262555) has the molecular formula C28H21N3O6S and a molecular weight of 527.56 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 4262555
• Molecular Formula: C28H21N3O6S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.12
• IUPAC Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(c4nccs4)C3c3cccc([N+](=O)[O-])c3)cc2)c1
• InChI: InChI=1S/C28H21N3O6S/c1-17-4-2-5-18(14-17)16-37-22-10-8-19(9-11-22)25(32)23-24(20-6-3-7-21(15-20)31(35)36)30(27(34)26(23)33)28-29-12-13-38-28/h2-15,24,32H,16H2,1H3
• InChIKey: HOXAEDYQXMPAGZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	5.57
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 4262555) is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(c4nccs4)C3c3cccc([N+](=O)[O-])c3)cc2)c1.

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

The InChIKey is HOXAEDYQXMPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O6S/c1-17-4-2-5-18(14-17)16-37-22-10-8-19(9-11-22)25(32)23-24(20-6-3-7-21(15-20)31(35)36)30(27(34)26(23)33)28-29-12-13-38-28/h2-15,24,32H,16H2,1H3.

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

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 527.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4262555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).