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

C24H22FI2NO3S — CID 126140702

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

(5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126140702) has the molecular formula C24H22FI2NO3S and a molecular weight of 677.32 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126140702
• Molecular Formula: C24H22FI2NO3S
• Molecular Weight: 677.32 g/mol
• Exact Mass: 676.94
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(I)c(OCc3ccccc3F)c(I)c2)C(=O)N1CC1CCCCC1
• InChI: InChI=1S/C24H22FI2NO3S/c25-18-9-5-4-8-17(18)14-31-22-19(26)10-16(11-20(22)27)12-21-23(29)28(24(30)32-21)13-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13-14H2/b21-12+
• InChIKey: PFYYHWRCTDJKNU-CIAFOILYSA-N
• XLogP: 7.23
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.32
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126140702) is (5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(I)c(OCc3ccccc3F)c(I)c2)C(=O)N1CC1CCCCC1.

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

The InChIKey is PFYYHWRCTDJKNU-CIAFOILYSA-N. The full InChI is InChI=1S/C24H22FI2NO3S/c25-18-9-5-4-8-17(18)14-31-22-19(26)10-16(11-20(22)27)12-21-23(29)28(24(30)32-21)13-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13-14H2/b21-12+.

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

(5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 677.32 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126140702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).