4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole

• ChemBase ID: 86482
• Molecular Formular: C11H8Cl3NS
• Molecular Mass: 292.61192
• Monoisotopic Mass: 290.9443033
• SMILES: n1c(scc1CCl)Cc1c(cccc1Cl)Cl
• Canonical SMILES: ClCc1csc(n1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H8Cl3NS/c12-5-7-6-16-11(15-7)4-8-9(13)2-1-3-10(8)14/h1-3,6H,4-5H2
• InChIKey: MINSSOKWSNDWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-(2,6-dichlorobenzyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD00728553
• PubChem SID: 162073598
• PubChem CID: 44119085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4659004
• LogD (pH = 7.4): 4.4662423
• Log P: 4.4662466
• Molar Refractivity: 69.3833 cm^3
• Polarizability: 26.955156 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true