N-[bis(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-chloroacetamide

• ChemBase ID: 230787
• Molecular Formular: C25H29ClN2OS
• Molecular Mass: 441.02856
• Monoisotopic Mass: 440.16891224
• SMILES: c1(nc(c(s1)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc(c(s1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H29ClN2OS/c1-24(2,3)18-11-7-16(8-12-18)21-22(30-23(28-21)27-20(29)15-26)17-9-13-19(14-10-17)25(4,5)6/h7-14H,15H2,1-6H3,(H,27,28,29)
• InChIKey: QCQRVFCPURLCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[bis(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
• Synonyms: N-[4,5-Bis-(4-tert-butyl-phenyl)-thiazol-2-yl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03965249
• PubChem SID: 164286697
• PubChem CID: 2385956

CALCULATED PROPERTIES

• Acid pKa: 10.626079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.8584595
• LogD (pH = 7.4): 7.8582172
• Log P: 7.8584623
• Molar Refractivity: 127.3722 cm^3
• Polarizability: 51.324184 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.258

Product Information

• Purity: 95%