6-hydroxy-1,3-benzothiazole-2-sulfonamide

• ChemBase ID: 6368
• Molecular Formular: C7H6N2O3S2
• Molecular Mass: 230.26414
• Monoisotopic Mass: 229.98198406
• SMILES: Oc1cc2sc(S(=O)(=O)N)nc2cc1
• Canonical SMILES: Oc1ccc2c(c1)sc(n2)S(=O)(=O)N
• InChI: InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)
• InChIKey: NOOBQTYVTDBXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,3-benzothiazole-2-sulfonamide
• IUPAC Traditional name: 6-hydroxy-1,3-benzothiazole-2-sulfonamide
• Synonyms: 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE

Database IDs

• PubChem SID: 162103461
• PubChem CID: 6852129

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.504264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0963876
• LogD (pH = 7.4): 0.88190264
• Log P: 1.1001872
• Molar Refractivity: 50.7408 cm^3
• Polarizability: 21.616081 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.91
• LOG S: -2.29
• Solubility (Water): 1.18e+00 g/l

DETAILS

DrugBank - DB08765

Drug information: experimental