(5S)-3-benzyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 187802
• Molecular Formular: C19H17N3OS
• Molecular Mass: 335.42278
• Monoisotopic Mass: 335.10923318
• SMILES: N1(C(=S)N[C@H](C1=O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: S=C1N[C@H](C(=O)N1Cc1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17N3OS/c23-18-17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)22(18)12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)/t17-/m0/s1
• InChIKey: DWYPPIGSSKJBOL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-benzyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5S)-3-benzyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

Database IDs

• PubChem SID: 164243712
• PubChem CID: 778546

CALCULATED PROPERTIES

• Acid pKa: 10.94228
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.711646
• LogD (pH = 7.4): 3.7115245
• Log P: 3.7116508
• Molar Refractivity: 98.7457 cm^3
• Polarizability: 39.442535 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds