2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C22H21IN2O3S — CID 23770224

About 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 23770224) has the molecular formula C22H21IN2O3S and a molecular weight of 520.39 g/mol. Its IUPAC name is 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 23770224
• Molecular Formula: C22H21IN2O3S
• Molecular Weight: 520.39 g/mol
• Exact Mass: 520.03
• IUPAC Name: 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: CCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(I)c1OC(C)CC
• InChI: InChI=1S/C22H21IN2O3S/c1-4-13(3)28-20-15(23)10-14(11-18(20)27-5-2)12-19-21(26)25-17-9-7-6-8-16(17)24-22(25)29-19/h6-13H,4-5H2,1-3H3
• InChIKey: WINJFZAJKTVFPR-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 23770224) is 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(I)c1OC(C)CC.

What is the InChIKey of 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is WINJFZAJKTVFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN2O3S/c1-4-13(3)28-20-15(23)10-14(11-18(20)27-5-2)12-19-21(26)25-17-9-7-6-8-16(17)24-22(25)29-19/h6-13H,4-5H2,1-3H3.

What are the key properties of 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 520.39 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 23770224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).