2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetohydrazide

• ChemBase ID: 101892
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: n1c(sc(c1CC(=O)NN)C)c1ccccc1
• Canonical SMILES: NNC(=O)Cc1nc(sc1C)c1ccccc1
• InChI: InChI=1S/C12H13N3OS/c1-8-10(7-11(16)15-13)14-12(17-8)9-5-3-2-4-6-9/h2-6H,7,13H2,1H3,(H,15,16)
• InChIKey: ZTRZCZGJROPELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetohydrazide
• IUPAC Traditional name: 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetohydrazide
• Synonyms: 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanohydrazide

Database IDs

• CAS Number: 300664-52-2
• MDL Number: MFCD01312955
• PubChem SID: 162088729
• PubChem CID: 2727926

CALCULATED PROPERTIES

• Acid pKa: 12.6072035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2205129
• LogD (pH = 7.4): 2.2228181
• Log P: 2.2228498
• Molar Refractivity: 78.6662 cm^3
• Polarizability: 26.452387 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%