(5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

• ChemBase ID: 5173
• Molecular Formular: C9H7N3OS
• Molecular Mass: 205.23638
• Monoisotopic Mass: 205.03098286
• SMILES: c1cccnc1/C=C\1/SC(=N)NC1=O
• Canonical SMILES: N=C1NC(=O)/C(=C\c2ccccn2)/S1
• InChI: InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+
• InChIKey: LHGOQMPIWSCKBA-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
• IUPAC Traditional name: (5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
• Synonyms: 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE

Database IDs

• PubChem SID: 99444000; 160968603
• PubChem CID: 46937079

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.851347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.860007
• LogD (pH = 7.4): 0.87823355
• Log P: 0.8786092
• Molar Refractivity: 66.089 cm^3
• Polarizability: 20.942497 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.89
• LOG S: -2.65
• Solubility (Water): 4.58e-01 g/l

DETAILS

DrugBank - DB07529

Drug information: experimental