methyl 2-({2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate

• ChemBase ID: 86358
• Molecular Formular: C16H19NO2S2
• Molecular Mass: 321.45756
• Monoisotopic Mass: 321.08572085
• SMILES: n1c(scc1c1ccc(cc1C)C)CCSCC(=O)OC
• Canonical SMILES: COC(=O)CSCCc1scc(n1)c1ccc(cc1C)C
• InChI: InChI=1S/C16H19NO2S2/c1-11-4-5-13(12(2)8-11)14-9-21-15(17-14)6-7-20-10-16(18)19-3/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: GJBBRTXGXPZWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate
• IUPAC Traditional name: methyl 2-({2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate
• Synonyms: methyl 2-({2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethyl}thio)acetate

Database IDs

• MDL Number: MFCD01765018
• PubChem SID: 162073474
• PubChem CID: 2798600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.185416
• LogD (pH = 7.4): 4.1857047
• Log P: 4.1857085
• Molar Refractivity: 88.6362 cm^3
• Polarizability: 35.52865 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true