2-methoxy-5-{3-methylimidazo[2,1-b][1,3]thiazol-6-yl}aniline

• ChemBase ID: 114285
• Molecular Formular: C13H13N3OS
• Molecular Mass: 259.32682
• Monoisotopic Mass: 259.07793305
• SMILES: c12n(cc(n1)c1cc(c(cc1)OC)N)c(cs2)C
• Canonical SMILES: COc1ccc(cc1N)c1cn2c(n1)scc2C
• InChI: InChI=1S/C13H13N3OS/c1-8-7-18-13-15-11(6-16(8)13)9-3-4-12(17-2)10(14)5-9/h3-7H,14H2,1-2H3
• InChIKey: IFULOEARQTUTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{3-methylimidazo[2,1-b][1,3]thiazol-6-yl}aniline
• IUPAC Traditional name: 2-methoxy-5-{3-methylimidazo[2,1-b][1,3]thiazol-6-yl}aniline
• Synonyms: [2-methoxy-5-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]amine

Database IDs

• MDL Number: MFCD21091639
• PubChem SID: 162099146
• PubChem CID: 52903494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8900363
• LogD (pH = 7.4): 1.9059933
• Log P: 1.9062
• Molar Refractivity: 84.5899 cm^3
• Polarizability: 28.333872 Å^3
• Polar Surface Area: 52.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.126

Product Information

• Purity: 95%