3-phenyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbaldehyde

• ChemBase ID: 43731
• Molecular Formular: C12H10N2OS
• Molecular Mass: 230.2856
• Monoisotopic Mass: 230.05138395
• SMILES: c12=NCCn1c(c(s2)C=O)c1ccccc1
• Canonical SMILES: O=Cc1sc2=NCCn2c1c1ccccc1
• InChI: InChI=1S/C12H10N2OS/c15-8-10-11(9-4-2-1-3-5-9)14-7-6-13-12(14)16-10/h1-5,8H,6-7H2
• InChIKey: XAPZTWMVOIOGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbaldehyde
• IUPAC Traditional name: 3-phenyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbaldehyde
• Synonyms: 3-Phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxaldehyde; 3-Phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD09817450
• PubChem SID: 162048494
• PubChem CID: 24213857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3137702
• LogD (pH = 7.4): 1.374847
• Log P: 1.3756845
• Molar Refractivity: 67.1806 cm^3
• Polarizability: 24.777811 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 139 °C; 138-139°C

Safety Information

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

Product Information

• Purity: >95%