4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C28H18N4O5S2 — CID 118733964

About 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118733964) has the molecular formula C28H18N4O5S2 and a molecular weight of 554.61 g/mol. Its IUPAC name is 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 118733964
• Molecular Formula: C28H18N4O5S2
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.07
• IUPAC Name: 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=C1/C(=C/c2coc3ccccc3c2=O)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C28H18N4O5S2/c33-25-19(17-37-24-9-5-4-8-22(24)25)16-23-27(34)32(26(30-23)18-6-2-1-3-7-18)20-10-12-21(13-11-20)39(35,36)31-28-29-14-15-38-28/h1-17H,(H,29,31)/b23-16-
• InChIKey: HJKYMJFASHSMQJ-KQWNVCNZSA-N
• XLogP: 4.88
• TPSA: 121.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118733964) is 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1/C(=C/c2coc3ccccc3c2=O)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is HJKYMJFASHSMQJ-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H18N4O5S2/c33-25-19(17-37-24-9-5-4-8-22(24)25)16-23-27(34)32(26(30-23)18-6-2-1-3-7-18)20-10-12-21(13-11-20)39(35,36)31-28-29-14-15-38-28/h1-17H,(H,29,31)/b23-16-.

What are the key properties of 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 554.61 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4Z)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]-2-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118733964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).