(5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C22H26IN3OS — CID 126217040

About (5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126217040) has the molecular formula C22H26IN3OS and a molecular weight of 507.44 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 126217040
• Molecular Formula: C22H26IN3OS
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.08
• IUPAC Name: (5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc(I)cc1
• InChI: InChI=1S/C22H26IN3OS/c1-13(2)24-22-25(14(3)4)21(27)20(28-22)12-17-11-15(5)26(16(17)6)19-9-7-18(23)8-10-19/h7-14H,1-6H3/b20-12-,24-22-
• InChIKey: GWQCUBYTCCTVFY-WLGCULAMSA-N
• XLogP: 5.79
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	5.79
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 (5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126217040) is (5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is Cc1cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc(I)cc1.

What is the InChIKey of (5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is GWQCUBYTCCTVFY-WLGCULAMSA-N. The full InChI is InChI=1S/C22H26IN3OS/c1-13(2)24-22-25(14(3)4)21(27)20(28-22)12-17-11-15(5)26(16(17)6)19-9-7-18(23)8-10-19/h7-14H,1-6H3/b20-12-,24-22-.

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

(5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 507.44 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126217040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).