(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

C21H16BrN3O2S — CID 18842264

About (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (PubChem CID 18842264) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 18842264
• Molecular Formula: C21H16BrN3O2S
• Molecular Weight: 454.35 g/mol
• Exact Mass: 453.01
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1cccnc1
• InChI: InChI=1S/C21H16BrN3O2S/c1-2-25-20(26)19(28-21(25)24-16-4-3-11-23-13-16)12-17-9-10-18(27-17)14-5-7-15(22)8-6-14/h3-13H,2H2,1H3/b19-12+,24-21-
• InChIKey: NGROWELNEQITLS-KBEOOMRJSA-N
• XLogP: 5.73
• TPSA: 58.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.35
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (CID 18842264) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1cccnc1.

What is the InChIKey of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

The InChIKey is NGROWELNEQITLS-KBEOOMRJSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c1-2-25-20(26)19(28-21(25)24-16-4-3-11-23-13-16)12-17-9-10-18(27-17)14-5-7-15(22)8-6-14/h3-13H,2H2,1H3/b19-12+,24-21-.

What are the key properties of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one has a molecular weight of 454.35 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).