(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

C25H18N2O6S — CID 126231225

About (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126231225) has the molecular formula C25H18N2O6S and a molecular weight of 474.49 g/mol. Its IUPAC name is (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126231225
• Molecular Formula: C25H18N2O6S
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.09
• IUPAC Name: (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O)c1ccccc1
• InChI: InChI=1S/C25H18N2O6S/c28-21(18-6-2-1-3-7-18)15-26-24(29)23(34-25(26)30)14-19-8-4-5-9-22(19)33-16-17-10-12-20(13-11-17)27(31)32/h1-14H,15-16H2/b23-14-
• InChIKey: LQIPTPSPQNLFMJ-UCQKPKSFSA-N
• XLogP: 5.09
• TPSA: 106.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126231225) is (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O)c1ccccc1.

What is the InChIKey of (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The InChIKey is LQIPTPSPQNLFMJ-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H18N2O6S/c28-21(18-6-2-1-3-7-18)15-26-24(29)23(34-25(26)30)14-19-8-4-5-9-22(19)33-16-17-10-12-20(13-11-17)27(31)32/h1-14H,15-16H2/b23-14-.

What are the key properties of (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 474.49 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126231225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).