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

C25H17FN2O6S — CID 126361289

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

(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126361289) has the molecular formula C25H17FN2O6S and a molecular weight of 492.48 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126361289
• Molecular Formula: C25H17FN2O6S
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.08
• IUPAC Name: (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H17FN2O6S/c26-19-7-1-17(2-8-19)15-34-21-11-3-16(4-12-21)13-23-24(30)27(25(31)35-23)14-22(29)18-5-9-20(10-6-18)28(32)33/h1-13H,14-15H2/b23-13-
• InChIKey: FWLKFKBUGJZGRR-QRVIBDJDSA-N
• XLogP: 5.23
• TPSA: 106.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	5.23
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-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126361289) is (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FWLKFKBUGJZGRR-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H17FN2O6S/c26-19-7-1-17(2-8-19)15-34-21-11-3-16(4-12-21)13-23-24(30)27(25(31)35-23)14-22(29)18-5-9-20(10-6-18)28(32)33/h1-13H,14-15H2/b23-13-.

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

(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 492.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126361289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).