4-(chloromethyl)-2-(4-pentylphenyl)-1,3-thiazole

• ChemBase ID: 78653
• Molecular Formular: C15H18ClNS
• Molecular Mass: 279.82812
• Monoisotopic Mass: 279.08484826
• SMILES: n1c(c2ccc(cc2)CCCCC)scc1CCl
• Canonical SMILES: CCCCCc1ccc(cc1)c1scc(n1)CCl
• InChI: InChI=1S/C15H18ClNS/c1-2-3-4-5-12-6-8-13(9-7-12)15-17-14(10-16)11-18-15/h6-9,11H,2-5,10H2,1H3
• InChIKey: CLYMMYUMRHKSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-pentylphenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-pentylphenyl)-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-(4-pentylphenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD00218064
• PubChem SID: 162043416
• PubChem CID: 2774102

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.617104
• LogD (pH = 7.4): 5.6172175
• Log P: 5.617219
• Molar Refractivity: 89.1579 cm^3
• Polarizability: 31.161491 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false