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

• ChemBase ID: 19307
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: n1c(sc(c1OCC)C=O)N(C)C
• Canonical SMILES: CCOc1nc(sc1C=O)N(C)C
• InChI: InChI=1S/C8H12N2O2S/c1-4-12-7-6(5-11)13-8(9-7)10(2)3/h5H,4H2,1-3H3
• InChIKey: PTTDSMSMSHGZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687606
• PubChem SID: 160982614
• PubChem CID: 18525384

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0628684
• LogD (pH = 7.4): 2.0628684
• Log P: 2.0628684
• Molar Refractivity: 53.0617 cm^3
• Polarizability: 19.269772 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false