methyl 2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 122984
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: n1c(scc1CC(=O)OC)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)Cc1csc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C13H13NO3S/c1-16-11-5-3-4-9(6-11)13-14-10(8-18-13)7-12(15)17-2/h3-6,8H,7H2,1-2H3
• InChIKey: ZKUGVAFLRZHCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: methyl 2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetate
• Synonyms: methyl 2-(2-(3-methoxyphenyl)thiazol-4-yl)acetate

Database IDs

• PubChem SID: 162217337
• PubChem CID: 28284435

CALCULATED PROPERTIES

• Acid pKa: 19.492188
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6685026
• LogD (pH = 7.4): 2.6686287
• Log P: 2.6686304
• Molar Refractivity: 78.5359 cm^3
• Polarizability: 27.196663 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true