(5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H26INO3S — CID 126152730

About (5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126152730) has the molecular formula C28H26INO3S and a molecular weight of 583.49 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126152730
• Molecular Formula: C28H26INO3S
• Molecular Weight: 583.49 g/mol
• Exact Mass: 583.07
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(I)c2)C(=O)N1CC1CCCCC1
• InChI: InChI=1S/C28H26INO3S/c29-24-15-20(16-26-27(31)30(28(32)34-26)17-19-6-2-1-3-7-19)11-13-25(24)33-18-21-10-12-22-8-4-5-9-23(22)14-21/h4-5,8-16,19H,1-3,6-7,17-18H2/b26-16+
• InChIKey: SQZXXEKTMUGPHG-WGOQTCKBSA-N
• XLogP: 7.64
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126152730) is (5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(I)c2)C(=O)N1CC1CCCCC1.

What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is SQZXXEKTMUGPHG-WGOQTCKBSA-N. The full InChI is InChI=1S/C28H26INO3S/c29-24-15-20(16-26-27(31)30(28(32)34-26)17-19-6-2-1-3-7-19)11-13-25(24)33-18-21-10-12-22-8-4-5-9-23(22)14-21/h4-5,8-16,19H,1-3,6-7,17-18H2/b26-16+.

What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 583.49 g/mol, XLogP of 7.64, 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-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126152730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).