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

C28H21N3O6S — CID 98325869

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

(4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98325869) has the molecular formula C28H21N3O6S and a molecular weight of 527.56 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98325869
• Molecular Formula: C28H21N3O6S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.12
• IUPAC Name: (4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1
• InChI: InChI=1S/C28H21N3O6S/c1-17-3-2-4-18(15-17)16-37-22-11-7-20(8-12-22)25(32)23-24(19-5-9-21(10-6-19)31(35)36)30(27(34)26(23)33)28-29-13-14-38-28/h2-15,24,32H,16H2,1H3/b25-23+/t24-/m1/s1
• InChIKey: JVKAKSHLHFEMRQ-SBXHHDGASA-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 (4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 98325869) is (4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1.

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

The InChIKey is JVKAKSHLHFEMRQ-SBXHHDGASA-N. The full InChI is InChI=1S/C28H21N3O6S/c1-17-3-2-4-18(15-17)16-37-22-11-7-20(8-12-22)25(32)23-24(19-5-9-21(10-6-19)31(35)36)30(27(34)26(23)33)28-29-13-14-38-28/h2-15,24,32H,16H2,1H3/b25-23+/t24-/m1/s1.

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

(4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-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 (4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98325869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).