2-amino-1,3-benzothiazole-6-carbohydrazide

• ChemBase ID: 123123
• Molecular Formular: C8H8N4OS
• Molecular Mass: 208.24032
• Monoisotopic Mass: 208.0418819
• SMILES: c1(nc2c(s1)cc(C(=O)NN)cc2)N
• Canonical SMILES: NNC(=O)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C8H8N4OS/c9-8-11-5-2-1-4(7(13)12-10)3-6(5)14-8/h1-3H,10H2,(H2,9,11)(H,12,13)
• InChIKey: LHSOHDYAELXEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazole-6-carbohydrazide
• IUPAC Traditional name: 2-amino-1,3-benzothiazole-6-carbohydrazide
• Synonyms: 2-aminobenzo[d]thiazole-6-carbohydrazide

Database IDs

• PubChem SID: 162217476
• PubChem CID: 3942715

CALCULATED PROPERTIES

• Acid pKa: 14.128974
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5057199
• LogD (pH = 7.4): 0.52273905
• Log P: 0.5229604
• Molar Refractivity: 54.8649 cm^3
• Polarizability: 21.02788 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true