(5E)-3-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 188210
• Molecular Formular: C23H23N3O2S2
• Molecular Mass: 437.57762
• Monoisotopic Mass: 437.12316899
• SMILES: N1(C(=S)S/C(=C/c2ccccc2)/C1=O)CCC(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CCN1C(=S)S/C(=C/c2ccccc2)/C1=O
• InChI: InChI=1S/C23H23N3O2S2/c27-21(25-13-5-4-10-19(25)18-9-6-12-24-16-18)11-14-26-22(28)20(30-23(26)29)15-17-7-2-1-3-8-17/h1-3,6-9,12,15-16,19H,4-5,10-11,13-14H2/b20-15+
• InChIKey: HOLVBYSBRGUJTL-HMMYKYKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: (5E)-3-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

Database IDs

• PubChem SID: 164244120
• PubChem CID: 16397005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.667247
• LogD (pH = 7.4): 3.734891
• Log P: 3.7358441
• Molar Refractivity: 125.7761 cm^3
• Polarizability: 48.457626 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds