4-(2-phenylethenyl)-1,3-thiazol-2-amine

• ChemBase ID: 273826
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: n1c(scc1/C=C/c1ccccc1)N
• Canonical SMILES: Nc1scc(n1)/C=C/c1ccccc1
• InChI: InChI=1S/C11H10N2S/c12-11-13-10(8-14-11)7-6-9-4-2-1-3-5-9/h1-8H,(H2,12,13)
• InChIKey: YJWBOEVZTKCPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2-phenylethenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2-phenylethenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD19381858
• PubChem SID: 164329736
• PubChem CID: 54592939

CALCULATED PROPERTIES

• Acid pKa: 16.76177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.037601
• LogD (pH = 7.4): 3.0605636
• Log P: 3.0608647
• Molar Refractivity: 60.4478 cm^3
• Polarizability: 22.412401 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.921

Product Information

• Purity: 95%