(5S)-3-(1,1-dioxo-1λ6-thiolan-3-yl)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 192468
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: N1(C(=O)N[C@H](C1=O)Cc1c[nH]c2c1cccc2)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C1N[C@H](C(=O)N1C1CCS(=O)(=O)C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3O4S/c20-15-14(7-10-8-17-13-4-2-1-3-12(10)13)18-16(21)19(15)11-5-6-24(22,23)9-11/h1-4,8,11,14,17H,5-7,9H2,(H,18,21)/t11?,14-/m0/s1
• InChIKey: RUGDAKVWCFUOLJ-IAXJKZSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164248378
• PubChem CID: 16397850

CALCULATED PROPERTIES

• Acid pKa: 11.460115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.122608654
• LogD (pH = 7.4): -0.122645564
• Log P: -0.122608185
• Molar Refractivity: 86.6932 cm^3
• Polarizability: 35.42318 Å^3
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds