2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide

• ChemBase ID: 40146
• Molecular Formular: C11H10ClN3OS
• Molecular Mass: 267.7346
• Monoisotopic Mass: 267.02331064
• SMILES: c1(sc(nc1C)c1ccc(cc1)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc(nc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN3OS/c1-6-9(10(16)15-13)17-11(14-6)7-2-4-8(12)5-3-7/h2-5H,13H2,1H3,(H,15,16)
• InChIKey: YGWSDBKJEBXZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
• Synonyms: 2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD04112254
• PubChem SID: 162044909
• PubChem CID: 2743521

CALCULATED PROPERTIES

• Acid pKa: 13.55912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0782318
• LogD (pH = 7.4): 2.07882
• Log P: 2.0788276
• Molar Refractivity: 79.1109 cm^3
• Polarizability: 26.321045 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236 °C; 234-236°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%