N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 123204
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(ncc(s1)C)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNc1ncc(s1)C
• InChI: InChI=1S/C13H16N2O2S/c1-9-7-14-13(18-9)15-8-10-5-4-6-11(16-2)12(10)17-3/h4-7H,8H2,1-3H3,(H,14,15)
• InChIKey: VUHMPLAVBGXOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1,3-thiazol-2-amine
• Synonyms: N-(2,3-dimethoxybenzyl)-5-methylthiazol-2-amine

Database IDs

• PubChem SID: 162217557
• PubChem CID: 38999961

CALCULATED PROPERTIES

• Acid pKa: 15.461771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8086283
• LogD (pH = 7.4): 2.84359
• Log P: 2.844058
• Molar Refractivity: 73.5288 cm^3
• Polarizability: 27.479446 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true