(5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C20H22IN3OS — CID 6274134

About (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 6274134) has the molecular formula C20H22IN3OS and a molecular weight of 479.39 g/mol. Its IUPAC name is (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 6274134
• Molecular Formula: C20H22IN3OS
• Molecular Weight: 479.39 g/mol
• Exact Mass: 479.05
• IUPAC Name: (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CC/N=C1\S/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)N1CC
• InChI: InChI=1S/C20H22IN3OS/c1-5-22-20-23(6-2)19(25)18(26-20)11-15-10-13(3)24(14(15)4)17-9-7-8-16(21)12-17/h7-12H,5-6H2,1-4H3/b18-11+,22-20-
• InChIKey: SHFIPLCQKMELSG-AUCMGLCLSA-N
• XLogP: 5.01
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.39
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 6274134) is (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is CC/N=C1\S/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)N1CC.

What is the InChIKey of (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is SHFIPLCQKMELSG-AUCMGLCLSA-N. The full InChI is InChI=1S/C20H22IN3OS/c1-5-22-20-23(6-2)19(25)18(26-20)11-15-10-13(3)24(14(15)4)17-9-7-8-16(21)12-17/h7-12H,5-6H2,1-4H3/b18-11+,22-20-.

What are the key properties of (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 479.39 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6274134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).