(10aS)-2-(1,1-dioxo-1λ6-thiolan-3-yl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

• ChemBase ID: 194611
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C1N2Cc3ccccc3C[C@H]2C(=O)N1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H16N2O4S/c18-14-13-7-10-3-1-2-4-11(10)8-16(13)15(19)17(14)12-5-6-22(20,21)9-12/h1-4,12-13H,5-9H2/t12?,13-/m0/s1
• InChIKey: WPKUKLQILSUIFX-ABLWVSNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10aS)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione
• IUPAC Traditional name: (10aS)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)-5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

Database IDs

• PubChem SID: 164250521
• PubChem CID: 16398348

CALCULATED PROPERTIES

• Acid pKa: 15.022893
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24646682
• LogD (pH = 7.4): -0.24646682
• Log P: -0.24646682
• Molar Refractivity: 79.058 cm^3
• Polarizability: 31.383204 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds