(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H20INO3S — CID 124642276

About (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124642276) has the molecular formula C21H20INO3S and a molecular weight of 493.37 g/mol. Its IUPAC name is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124642276
• Molecular Formula: C21H20INO3S
• Molecular Weight: 493.37 g/mol
• Exact Mass: 493.02
• IUPAC Name: (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O
• InChI: InChI=1S/C21H20INO3S/c1-3-14(2)26-18-7-5-4-6-16(18)12-19-20(24)23(21(25)27-19)13-15-8-10-17(22)11-9-15/h4-12,14H,3,13H2,1-2H3/b19-12+/t14-/m1/s1
• InChIKey: WQMDFBXPFCPCGT-ONDHQXCVSA-N
• XLogP: 5.70
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.37
LogP ≤ 5	5.70
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)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124642276) is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O.

What is the InChIKey of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is WQMDFBXPFCPCGT-ONDHQXCVSA-N. The full InChI is InChI=1S/C21H20INO3S/c1-3-14(2)26-18-7-5-4-6-16(18)12-19-20(24)23(21(25)27-19)13-15-8-10-17(22)11-9-15/h4-12,14H,3,13H2,1-2H3/b19-12+/t14-/m1/s1.

What are the key properties of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 493.37 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124642276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).