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

• ChemBase ID: 40686
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: c1(nc(sc1)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C10H9N3OS/c11-13-9(14)8-6-15-10(12-8)7-4-2-1-3-5-7/h1-6H,11H2,(H,13,14)
• InChIKey: UOOVLEVHLHNGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazole-4-carbohydrazide
• IUPAC Traditional name: 2-phenyl-1,3-thiazole-4-carbohydrazide
• Synonyms: 2-Phenyl-1,3-thiazole-4-carbohydrazide

Database IDs

• CAS Number: 7113-12-4
• MDL Number: MFCD00174011
• PubChem SID: 162045449
• PubChem CID: 2740635

CALCULATED PROPERTIES

• Acid pKa: 14.282501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5963095
• LogD (pH = 7.4): 1.5968173
• Log P: 1.5968238
• Molar Refractivity: 69.5585 cm^3
• Polarizability: 22.658293 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%