4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazole

• ChemBase ID: 86219
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: n1c(C)scc1c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1csc(n1)C
• InChI: InChI=1S/C12H13NS/c1-8-4-5-11(9(2)6-8)12-7-14-10(3)13-12/h4-7H,1-3H3
• InChIKey: OVDSRZQJALIZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazole

Database IDs

• MDL Number: MFCD00662549
• PubChem SID: 162073335
• PubChem CID: 2798044

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8145547
• LogD (pH = 7.4): 3.8150158
• Log P: 3.8150218
• Molar Refractivity: 60.5537 cm^3
• Polarizability: 24.375216 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true