2-(4-ethylphenyl)-1,3-thiazole-4-carbohydrazide

• ChemBase ID: 250404
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c1(nc(sc1)c1ccc(cc1)CC)C(=O)NN
• Canonical SMILES: NNC(=O)c1csc(n1)c1ccc(cc1)CC
• InChI: InChI=1S/C12H13N3OS/c1-2-8-3-5-9(6-4-8)12-14-10(7-17-12)11(16)15-13/h3-7H,2,13H2,1H3,(H,15,16)
• InChIKey: ITJWYIWRPMLJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)-1,3-thiazole-4-carbohydrazide
• IUPAC Traditional name: 2-(4-ethylphenyl)-1,3-thiazole-4-carbohydrazide
• Synonyms: 2-(4-ethylphenyl)-1,3-thiazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD07345535
• PubChem SID: 164306314
• PubChem CID: 7131047

CALCULATED PROPERTIES

• Acid pKa: 14.289291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5542994
• LogD (pH = 7.4): 2.5548072
• Log P: 2.5548139
• Molar Refractivity: 79.2007 cm^3
• Polarizability: 26.2569 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.651

Product Information

• Purity: 95%