2-(dimethylamino)-4-phenyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 267555
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: n1c(sc(c1c1ccccc1)C=O)N(C)C
• Canonical SMILES: O=Cc1sc(nc1c1ccccc1)N(C)C
• InChI: InChI=1S/C12H12N2OS/c1-14(2)12-13-11(10(8-15)16-12)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: HGVBOPKWOUTSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4-phenyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(dimethylamino)-4-phenyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(dimethylamino)-4-phenyl-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD16622034
• PubChem SID: 164323465
• PubChem CID: 14570024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3023427
• LogD (pH = 7.4): 3.3023498
• Log P: 3.3023498
• Molar Refractivity: 66.3006 cm^3
• Polarizability: 25.77758 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%