(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one

C28H23FN2O4S — CID 16504259

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one (PubChem CID 16504259) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
• PubChem CID: 16504259
• Molecular Formula: C28H23FN2O4S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.14
• IUPAC Name: (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCCCC(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H23FN2O4S/c1-18-4-11-22(12-5-18)31-27(33)23(15-19-6-13-25-26(16-19)35-17-34-25)30-28(31)36-14-2-3-24(32)20-7-9-21(29)10-8-20/h4-13,15-16H,2-3,14,17H2,1H3/b23-15+
• InChIKey: SAXBJHOBABCEBB-HZHRSRAPSA-N
• XLogP: 6.00
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one?

The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one (CID 16504259) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one.

What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one?

The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCCCC(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one?

The InChIKey is SAXBJHOBABCEBB-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c1-18-4-11-22(12-5-18)31-27(33)23(15-19-6-13-25-26(16-19)35-17-34-25)30-28(31)36-14-2-3-24(32)20-7-9-21(29)10-8-20/h4-13,15-16H,2-3,14,17H2,1H3/b23-15+.

What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one?

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one has a molecular weight of 502.57 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one is sourced from PubChem (CID 16504259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).