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

C27H20BrFN2O7S — CID 126269183

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

(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126269183) has the molecular formula C27H20BrFN2O7S and a molecular weight of 615.43 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126269183
• Molecular Formula: C27H20BrFN2O7S
• Molecular Weight: 615.43 g/mol
• Exact Mass: 614.02
• IUPAC Name: (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C27H20BrFN2O7S/c1-2-37-23-12-17(11-21(28)25(23)38-15-16-3-7-19(29)8-4-16)13-24-26(33)30(27(34)39-24)14-22(32)18-5-9-20(10-6-18)31(35)36/h3-13H,2,14-15H2,1H3/b24-13-
• InChIKey: JXSCWFBOKFKFGX-CFRMEGHHSA-N
• XLogP: 6.39
• TPSA: 116.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.43
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126269183) is (5Z)-5-[[3-bromo-5-ethoxy-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-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCc1ccc(F)cc1.

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

The InChIKey is JXSCWFBOKFKFGX-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H20BrFN2O7S/c1-2-37-23-12-17(11-21(28)25(23)38-15-16-3-7-19(29)8-4-16)13-24-26(33)30(27(34)39-24)14-22(32)18-5-9-20(10-6-18)31(35)36/h3-13H,2,14-15H2,1H3/b24-13-.

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

(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 615.43 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126269183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).