N-(2,3-dimethylphenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 238922
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: c1(N(c2c(c(ccc2)C)C)C(=O)C)nc(cs1)C=O
• Canonical SMILES: O=Cc1csc(n1)N(c1cccc(c1C)C)C(=O)C
• InChI: InChI=1S/C14H14N2O2S/c1-9-5-4-6-13(10(9)2)16(11(3)18)14-15-12(7-17)8-19-14/h4-8H,1-3H3
• InChIKey: CGJPIIWRGLZOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
• Synonyms: N-(2,3-dimethylphenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD06655186
• PubChem SID: 164294832
• PubChem CID: 3391043

CALCULATED PROPERTIES

• Acid pKa: 19.324833
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4899118
• LogD (pH = 7.4): 3.4899118
• Log P: 3.4899118
• Molar Refractivity: 74.7774 cm^3
• Polarizability: 28.032963 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%