2-chloro-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]propanamide

• ChemBase ID: 231488
• Molecular Formular: C18H23ClN2OS
• Molecular Mass: 350.90602
• Monoisotopic Mass: 350.12196205
• SMILES: c1(nc(cs1)c1ccc(cc1)CCCCCC)NC(=O)C(Cl)C
• Canonical SMILES: CCCCCCc1ccc(cc1)c1csc(n1)NC(=O)C(Cl)C
• InChI: InChI=1S/C18H23ClN2OS/c1-3-4-5-6-7-14-8-10-15(11-9-14)16-12-23-18(20-16)21-17(22)13(2)19/h8-13H,3-7H2,1-2H3,(H,20,21,22)
• InChIKey: XNOXIEGYDMAVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]propanamide
• Synonyms: 2-Chloro-N-[4-(4-hexyl-phenyl)-thiazol-2-yl]-propionamide

Database IDs

• MDL Number: MFCD03984451
• PubChem SID: 164287398
• PubChem CID: 4657582

CALCULATED PROPERTIES

• Acid pKa: 10.559421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.429444
• LogD (pH = 7.4): 6.4291615
• Log P: 6.4294477
• Molar Refractivity: 97.6602 cm^3
• Polarizability: 38.56771 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.781

Product Information

• Purity: 95%