4-methyl-2-[3-(1H-pyrrol-1-yl)phenyl]-1,3-thiazole-5-carbohydrazide

• ChemBase ID: 101974
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: c1(sc(nc1C)c1cc(n2cccc2)ccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc(nc1C)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C15H14N4OS/c1-10-13(14(20)18-16)21-15(17-10)11-5-4-6-12(9-11)19-7-2-3-8-19/h2-9H,16H2,1H3,(H,18,20)
• InChIKey: IIZXMTZEJLKBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[3-(1H-pyrrol-1-yl)phenyl]-1,3-thiazole-5-carbohydrazide
• IUPAC Traditional name: 4-methyl-2-[3-(pyrrol-1-yl)phenyl]-1,3-thiazole-5-carbohydrazide
• Synonyms: 4-methyl-2-[3-(1H-pyrrol-1-yl)phenyl]-1,3-thiazole-5-carbohydrazide

Database IDs

• CAS Number: 262589-42-4
• MDL Number: MFCD00208021
• PubChem SID: 162089067
• PubChem CID: 2744057

CALCULATED PROPERTIES

• Acid pKa: 13.548516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0693052
• LogD (pH = 7.4): 2.0698922
• Log P: 2.0699
• Molar Refractivity: 104.0585 cm^3
• Polarizability: 32.39234 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%