(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C20H16INO3S — CID 126070068

About (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126070068) has the molecular formula C20H16INO3S and a molecular weight of 477.32 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126070068
• Molecular Formula: C20H16INO3S
• Molecular Weight: 477.32 g/mol
• Exact Mass: 476.99
• IUPAC Name: (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• SMILES: C=CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O
• InChI: InChI=1S/C20H16INO3S/c1-2-11-22-19(23)18(26-20(22)24)12-15-5-3-4-6-17(15)25-13-14-7-9-16(21)10-8-14/h2-10,12H,1,11,13H2/b18-12+
• InChIKey: DOYTYTWHDINJKM-LDADJPATSA-N
• XLogP: 5.09
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.32
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126070068) is (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O.

What is the InChIKey of (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The InChIKey is DOYTYTWHDINJKM-LDADJPATSA-N. The full InChI is InChI=1S/C20H16INO3S/c1-2-11-22-19(23)18(26-20(22)24)12-15-5-3-4-6-17(15)25-13-14-7-9-16(21)10-8-14/h2-10,12H,1,11,13H2/b18-12+.

What are the key properties of (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 477.32 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126070068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).