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

C19H15FI2N2O2S — CID 126254940

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

(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126254940) has the molecular formula C19H15FI2N2O2S and a molecular weight of 608.21 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126254940
• Molecular Formula: C19H15FI2N2O2S
• Molecular Weight: 608.21 g/mol
• Exact Mass: 607.89
• IUPAC Name: (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(I)c(OC)c(I)c2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C19H15FI2N2O2S/c1-3-24-18(25)16(10-11-8-14(21)17(26-2)15(22)9-11)27-19(24)23-13-6-4-12(20)5-7-13/h4-10H,3H2,1-2H3/b16-10+,23-19-
• InChIKey: QFQFJEIXYWBAMP-WASPXENMSA-N
• XLogP: 5.67
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.21
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126254940) is (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(I)c(OC)c(I)c2)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is QFQFJEIXYWBAMP-WASPXENMSA-N. The full InChI is InChI=1S/C19H15FI2N2O2S/c1-3-24-18(25)16(10-11-8-14(21)17(26-2)15(22)9-11)27-19(24)23-13-6-4-12(20)5-7-13/h4-10H,3H2,1-2H3/b16-10+,23-19-.

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

(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 608.21 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126254940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).