(5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione

C25H25BrFNO4S — CID 126132786

About (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126132786) has the molecular formula C25H25BrFNO4S and a molecular weight of 534.45 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126132786
• Molecular Formula: C25H25BrFNO4S
• Molecular Weight: 534.45 g/mol
• Exact Mass: 533.07
• IUPAC Name: (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(Br)cc1OCc1cccc(F)c1
• InChI: InChI=1S/C25H25BrFNO4S/c1-31-21-11-18(20(26)13-22(21)32-15-17-8-5-9-19(27)10-17)12-23-24(29)28(25(30)33-23)14-16-6-3-2-4-7-16/h5,8-13,16H,2-4,6-7,14-15H2,1H3/b23-12+
• InChIKey: OLINCNPXFIRZDJ-FSJBWODESA-N
• XLogP: 6.79
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (CID 126132786) is (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(Br)cc1OCc1cccc(F)c1.

What is the InChIKey of (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is OLINCNPXFIRZDJ-FSJBWODESA-N. The full InChI is InChI=1S/C25H25BrFNO4S/c1-31-21-11-18(20(26)13-22(21)32-15-17-8-5-9-19(27)10-17)12-23-24(29)28(25(30)33-23)14-16-6-3-2-4-7-16/h5,8-13,16H,2-4,6-7,14-15H2,1H3/b23-12+.

What are the key properties of (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 534.45 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126132786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).