2-cyano-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 233941
• Molecular Formular: C12H7Cl2N3OS
• Molecular Mass: 312.17448
• Monoisotopic Mass: 310.96868822
• SMILES: n1c(NC(=O)CC#N)scc1c1c(cc(cc1)Cl)Cl
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H7Cl2N3OS/c13-7-1-2-8(9(14)5-7)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)
• InChIKey: QUPOSZQQMSHEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-cyano-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-cyano-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD06336106
• PubChem SID: 164289851
• PubChem CID: 2118123

CALCULATED PROPERTIES

• Acid pKa: 8.918378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7451758
• LogD (pH = 7.4): 3.7323983
• Log P: 3.7453413
• Molar Refractivity: 75.2999 cm^3
• Polarizability: 29.45172 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.955

Product Information

• Purity: 95%