(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C27H22Br2FNO5S — CID 126063427

About (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126063427) has the molecular formula C27H22Br2FNO5S and a molecular weight of 651.35 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126063427
• Molecular Formula: C27H22Br2FNO5S
• Molecular Weight: 651.35 g/mol
• Exact Mass: 648.96
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C27H22Br2FNO5S/c1-2-34-23-14-18(13-22(29)25(23)36-16-17-3-5-19(28)6-4-17)15-24-26(32)31(27(33)37-24)11-12-35-21-9-7-20(30)8-10-21/h3-10,13-15H,2,11-12,16H2,1H3/b24-15-
• InChIKey: ONHDYXLEZRMLAW-IWIPYMOSSA-N
• XLogP: 7.44
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.35
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126063427) is (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccc(Br)cc1.

What is the InChIKey of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is ONHDYXLEZRMLAW-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H22Br2FNO5S/c1-2-34-23-14-18(13-22(29)25(23)36-16-17-3-5-19(28)6-4-17)15-24-26(32)31(27(33)37-24)11-12-35-21-9-7-20(30)8-10-21/h3-10,13-15H,2,11-12,16H2,1H3/b24-15-.

What are the key properties of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 651.35 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126063427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).