methyl 2-({2-[4-(3,5-di-tert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate

• ChemBase ID: 86356
• Molecular Formular: C22H31NO3S2
• Molecular Mass: 421.61644
• Monoisotopic Mass: 421.17453586
• SMILES: n1c(scc1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)CCSCC(=O)OC
• Canonical SMILES: COC(=O)CSCCc1scc(n1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C22H31NO3S2/c1-21(2,3)15-10-14(11-16(20(15)25)22(4,5)6)17-12-28-18(23-17)8-9-27-13-19(24)26-7/h10-12,25H,8-9,13H2,1-7H3
• InChIKey: FCRMPWJKIYHAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({2-[4-(3,5-di-tert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate
• IUPAC Traditional name: methyl 2-({2-[4-(3,5-di-tert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate
• Synonyms: methyl 2-[(2-{4-[3,5-di(tert-butyl)-4-hydroxyphenyl]-1,3-thiazol-2-yl}ethyl)thio]acetate

Database IDs

• MDL Number: MFCD01765016
• PubChem SID: 162073472
• PubChem CID: 2798595

CALCULATED PROPERTIES

• Acid pKa: 10.738253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.945113
• LogD (pH = 7.4): 5.9452114
• Log P: 5.945413
• Molar Refractivity: 117.8665 cm^3
• Polarizability: 47.17923 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false