(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C20H16I2N2O3S — CID 137081010

About (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137081010) has the molecular formula C20H16I2N2O3S and a molecular weight of 618.23 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137081010
• Molecular Formula: C20H16I2N2O3S
• Molecular Weight: 618.23 g/mol
• Exact Mass: 617.90
• IUPAC Name: (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1I
• InChI: InChI=1S/C20H16I2N2O3S/c1-3-8-27-18-15(21)9-12(10-16(18)22)11-17-19(25)24-20(28-17)23-13-4-6-14(26-2)7-5-13/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)/b17-11+
• InChIKey: CWLXWUVAODZCTL-GZTJUZNOSA-N
• XLogP: 5.36
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.23
LogP ≤ 5	5.36
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-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137081010) is (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is C=CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1I.

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

The InChIKey is CWLXWUVAODZCTL-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H16I2N2O3S/c1-3-8-27-18-15(21)9-12(10-16(18)22)11-17-19(25)24-20(28-17)23-13-4-6-14(26-2)7-5-13/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)/b17-11+.

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

(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 618.23 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137081010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).