5-(3-hydroxyphenyl)-2,3-dihydro-1$l^{6},2-thiazole-1,1,3-trione

• ChemBase ID: 5366
• Molecular Formular: C9H7NO4S
• Molecular Mass: 225.22118
• Monoisotopic Mass: 225.00957871
• SMILES: C1(=CC(=O)NS1(=O)=O)c1cccc(c1)O
• Canonical SMILES: O=C1C=C(S(=O)(=O)N1)c1cccc(c1)O
• InChI: InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)
• InChIKey: FJABEDRGNJSWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxyphenyl)-2,3-dihydro-1$l^{6},2-thiazole-1,1,3-trione
• IUPAC Traditional name: 5-(3-hydroxyphenyl)-2H-1$l^{6},2-thiazole-1,1,3-trione
• Synonyms: 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE

Database IDs

• PubChem SID: 99444201; 160968795
• PubChem CID: 10062718

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.206856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.60375273
• LogD (pH = 7.4): -0.746226
• Log P: 0.20052415
• Molar Refractivity: 54.0323 cm^3
• Polarizability: 21.022203 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.62
• LOG S: -1.68
• Solubility (Water): 4.73e+00 g/l

DETAILS

DrugBank - DB07730

Drug information: experimental