2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 5711
• Molecular Formular: C10H8N4O2S2
• Molecular Mass: 280.32612
• Monoisotopic Mass: 280.00886752
• SMILES: c1scnc1c1[nH]c2ccc(S(=O)(=O)N)cc2n1
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1cscn1
• InChI: InChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)
• InChIKey: KGMVTZZDGKDTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole-5-sulfonamide
• Synonyms: 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide

Database IDs

• PubChem SID: 160969138; 99444554
• PubChem CID: 44144383

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.934275
• LogD (pH = 7.4): 0.93000877
• Log P: 0.93494815
• Molar Refractivity: 77.0644 cm^3
• Polarizability: 28.00131 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.31
• LOG S: -2.91
• Solubility (Water): 3.46e-01 g/l

DETAILS

DrugBank - DB08083

Drug information: experimental