(2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

C22H16FN3OS2 — CID 18845456

About (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18845456) has the molecular formula C22H16FN3OS2 and a molecular weight of 421.52 g/mol. Its IUPAC name is (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18845456
• Molecular Formula: C22H16FN3OS2
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.07
• IUPAC Name: (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H16FN3OS2/c1-2-12-26-20(27)19(13-16-10-6-7-11-17(16)23)29-22(26)25-21-24-18(14-28-21)15-8-4-3-5-9-15/h2-11,13-14H,1,12H2/b19-13-,25-22+
• InChIKey: LRXWONPFLJJUEF-SFLUQZEPSA-N
• XLogP: 5.74
• TPSA: 45.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18845456) is (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/c1nc(-c2ccccc2)cs1.

What is the InChIKey of (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is LRXWONPFLJJUEF-SFLUQZEPSA-N. The full InChI is InChI=1S/C22H16FN3OS2/c1-2-12-26-20(27)19(13-16-10-6-7-11-17(16)23)29-22(26)25-21-24-18(14-28-21)15-8-4-3-5-9-15/h2-11,13-14H,1,12H2/b19-13-,25-22+.

What are the key properties of (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

(2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 421.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).