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

• ChemBase ID: 238923
• Molecular Formular: C12H9ClN2O2S
• Molecular Mass: 280.73006
• Monoisotopic Mass: 280.00732622
• SMILES: c1(N(c2cc(Cl)ccc2)C(=O)C)nc(cs1)C=O
• Canonical SMILES: O=Cc1csc(n1)N(c1cccc(c1)Cl)C(=O)C
• InChI: InChI=1S/C12H9ClN2O2S/c1-8(17)15(11-4-2-3-9(13)5-11)12-14-10(6-16)7-18-12/h2-7H,1H3
• InChIKey: PBBRLJUFVBUNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655187
• PubChem SID: 164294833
• PubChem CID: 3728040

CALCULATED PROPERTIES

• Acid pKa: 19.321827
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0671136
• LogD (pH = 7.4): 3.0671136
• Log P: 3.0671136
• Molar Refractivity: 69.4998 cm^3
• Polarizability: 26.439571 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.472

Product Information

• Purity: 95%