(4E)-2-[(2Z)-1,3-dithiolan-2-ylidene]-5-(4-methoxyphenyl)-3-oxopent-4-enamide

• ChemBase ID: 225024
• Molecular Formular: C15H15NO3S2
• Molecular Mass: 321.4145
• Monoisotopic Mass: 321.04933535
• SMILES: C(=C1SCCS1)(C(=O)N)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)C(=C1SCCS1)C(=O)N
• InChI: InChI=1S/C15H15NO3S2/c1-19-11-5-2-10(3-6-11)4-7-12(17)13(14(16)18)15-20-8-9-21-15/h2-7H,8-9H2,1H3,(H2,16,18)/b7-4+
• InChIKey: FZYYTVLTELRVJS-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2-[(2Z)-1,3-dithiolan-2-ylidene]-5-(4-methoxyphenyl)-3-oxopent-4-enamide
• IUPAC Traditional name: (4E)-2-[(2Z)-1,3-dithiolan-2-ylidene]-5-(4-methoxyphenyl)-3-oxopent-4-enamide

Database IDs

• PubChem SID: 164280934
• PubChem CID: 2459270

CALCULATED PROPERTIES

• Acid pKa: 15.30937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6424532
• LogD (pH = 7.4): 2.6424544
• Log P: 2.6424544
• Molar Refractivity: 98.868 cm^3
• Polarizability: 33.889137 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds