5-(chloromethyl)-2-[4-(propan-2-yl)phenyl]-1,3-thiazole

• ChemBase ID: 265313
• Molecular Formular: C13H14ClNS
• Molecular Mass: 251.77496
• Monoisotopic Mass: 251.05354813
• SMILES: c1(ncc(s1)CCl)c1ccc(cc1)C(C)C
• Canonical SMILES: ClCc1cnc(s1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H14ClNS/c1-9(2)10-3-5-11(6-4-10)13-15-8-12(7-14)16-13/h3-6,8-9H,7H2,1-2H3
• InChIKey: HGUIEYTXMGRBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-[4-(propan-2-yl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 5-(chloromethyl)-2-(4-isopropylphenyl)-1,3-thiazole
• Synonyms: 5-(chloromethyl)-2-[4-(propan-2-yl)phenyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD06336105
• PubChem SID: 164321223
• PubChem CID: 2118122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6212573
• LogD (pH = 7.4): 4.6214967
• Log P: 4.6214995
• Molar Refractivity: 80.2098 cm^3
• Polarizability: 27.476908 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.573

Product Information

• Purity: 95%