2-amino-4-phenyl-1,3-thiazole-5-carbohydrazide

• ChemBase ID: 89471
• Molecular Formular: C10H10N4OS
• Molecular Mass: 234.2776
• Monoisotopic Mass: 234.05753196
• SMILES: n1c(sc(c1c1ccccc1)C(=O)NN)N
• Canonical SMILES: NNC(=O)c1sc(nc1c1ccccc1)N
• InChI: InChI=1S/C10H10N4OS/c11-10-13-7(6-4-2-1-3-5-6)8(16-10)9(15)14-12/h1-5H,12H2,(H2,11,13)(H,14,15)
• InChIKey: UQRXCMSKYISJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenyl-1,3-thiazole-5-carbohydrazide
• IUPAC Traditional name: 2-amino-4-phenyl-1,3-thiazole-5-carbohydrazide
• Synonyms: 2-Amino-4-phenylthiazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD00665915
• PubChem SID: 162076351
• PubChem CID: 1481949

CALCULATED PROPERTIES

• Acid pKa: 14.181123
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2061193
• LogD (pH = 7.4): 1.2070307
• Log P: 1.2070423
• Molar Refractivity: 63.5509 cm^3
• Polarizability: 24.462967 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true