4-(3-amino-4-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 124711
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1c(csc1NC)c1cc(c(cc1)OC)N
• Canonical SMILES: CNc1scc(n1)c1ccc(c(c1)N)OC
• InChI: InChI=1S/C11H13N3OS/c1-13-11-14-9(6-16-11)7-3-4-10(15-2)8(12)5-7/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: FACHEXOQTVFKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-4-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-amino-4-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(3-amino-4-methoxyphenyl)-N-methylthiazol-2-amine

Database IDs

• PubChem SID: 162219064
• PubChem CID: 51052061

CALCULATED PROPERTIES

• Acid pKa: 16.719818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8274808
• LogD (pH = 7.4): 1.8354428
• Log P: 1.8355452
• Molar Refractivity: 66.8613 cm^3
• Polarizability: 25.673338 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true