(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one

C25H21N3O5S — CID 16961587

About (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one

(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one (PubChem CID 16961587) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one
• PubChem CID: 16961587
• Molecular Formula: C25H21N3O5S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.12
• IUPAC Name: (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one
• SMILES: COc1ccc(/C=C2\N=C(S/C=C/c3ccc([N+](=O)[O-])o3)N(c3cc(C)cc(C)c3)C2=O)cc1
• InChI: InChI=1S/C25H21N3O5S/c1-16-12-17(2)14-19(13-16)27-24(29)22(15-18-4-6-20(32-3)7-5-18)26-25(27)34-11-10-21-8-9-23(33-21)28(30)31/h4-15H,1-3H3/b11-10+,22-15-
• InChIKey: FMKOGAOCMMDBGB-PIIHAJGSSA-N
• XLogP: 5.96
• TPSA: 98.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one?

The IUPAC name of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one (CID 16961587) is (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one.

What is the SMILES notation for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one?

The canonical SMILES for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one is COc1ccc(/C=C2\N=C(S/C=C/c3ccc([N+](=O)[O-])o3)N(c3cc(C)cc(C)c3)C2=O)cc1.

What is the InChIKey of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one?

The InChIKey is FMKOGAOCMMDBGB-PIIHAJGSSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-16-12-17(2)14-19(13-16)27-24(29)22(15-18-4-6-20(32-3)7-5-18)26-25(27)34-11-10-21-8-9-23(33-21)28(30)31/h4-15H,1-3H3/b11-10+,22-15-.

What are the key properties of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one?

(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one has a molecular weight of 475.53 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one is sourced from PubChem (CID 16961587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).