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

C25H20N2O6S — CID 126061701

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

(5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126061701) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is (5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126061701
• Molecular Formula: C25H20N2O6S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.10
• IUPAC Name: (5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)N1CCOc1ccccc1
• InChI: InChI=1S/C25H20N2O6S/c28-24-23(34-25(29)26(24)13-14-32-21-7-2-1-3-8-21)16-18-9-11-22(12-10-18)33-17-19-5-4-6-20(15-19)27(30)31/h1-12,15-16H,13-14,17H2/b23-16-
• InChIKey: YJORSCCDPCBRGP-KQWNVCNZSA-N
• XLogP: 5.29
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	5.29
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-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126061701) is (5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)N1CCOc1ccccc1.

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

The InChIKey is YJORSCCDPCBRGP-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H20N2O6S/c28-24-23(34-25(29)26(24)13-14-32-21-7-2-1-3-8-21)16-18-9-11-22(12-10-18)33-17-19-5-4-6-20(15-19)27(30)31/h1-12,15-16H,13-14,17H2/b23-16-.

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

(5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 476.51 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126061701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).