(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C21H18FIN2O3S — CID 137025013

About (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137025013) has the molecular formula C21H18FIN2O3S and a molecular weight of 524.36 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137025013
• Molecular Formula: C21H18FIN2O3S
• Molecular Weight: 524.36 g/mol
• Exact Mass: 524.01
• IUPAC Name: (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC
• InChI: InChI=1S/C21H18FIN2O3S/c1-3-9-28-19-16(23)10-13(11-17(19)27-4-2)12-18-20(26)25-21(29-18)24-15-7-5-14(22)6-8-15/h3,5-8,10-12H,1,4,9H2,2H3,(H,24,25,26)/b18-12+
• InChIKey: ZQBKLYGTOCAIGL-LDADJPATSA-N
• XLogP: 5.29
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.36
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 137025013) is (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is C=CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC.

What is the InChIKey of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is ZQBKLYGTOCAIGL-LDADJPATSA-N. The full InChI is InChI=1S/C21H18FIN2O3S/c1-3-9-28-19-16(23)10-13(11-17(19)27-4-2)12-18-20(26)25-21(29-18)24-15-7-5-14(22)6-8-15/h3,5-8,10-12H,1,4,9H2,2H3,(H,24,25,26)/b18-12+.

What are the key properties of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 524.36 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137025013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).