2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 5949
• Molecular Formular: C10H6N2O2S2
• Molecular Mass: 250.29684
• Monoisotopic Mass: 249.98706944
• SMILES: O=C1N=C(SC1)c1sc2cc(ccc2n1)O
• Canonical SMILES: Oc1ccc2c(c1)sc(n2)C1=NC(=O)CS1
• InChI: InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2
• InChIKey: JJVOROULKOMTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: oxidized photinus luciferin
• Synonyms: 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE

Database IDs

• PubChem SID: 99444797; 160969374
• PubChem CID: 6420152

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.215717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6846231
• LogD (pH = 7.4): 1.6781745
• Log P: 1.6847194
• Molar Refractivity: 61.9193 cm^3
• Polarizability: 24.932278 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.96
• LOG S: -3.44
• Solubility (Water): 9.13e-02 g/l

DETAILS

DrugBank - DB08326

Drug information: experimental