4-methoxy-7-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 118244
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: c12nc(sc1c(ccc2OC)C)NCCN1CCOCC1
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCCN1CCOCC1)C
• InChI: InChI=1S/C15H21N3O2S/c1-11-3-4-12(19-2)13-14(11)21-15(17-13)16-5-6-18-7-9-20-10-8-18/h3-4H,5-10H2,1-2H3,(H,16,17)
• InChIKey: ABHSWXZLZRKQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-7-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-methoxy-7-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 4-methoxy-7-methyl-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987032
• PubChem SID: 162091154
• PubChem CID: 33680184

CALCULATED PROPERTIES

• Acid pKa: 16.174158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4472687
• LogD (pH = 7.4): 2.3820283
• Log P: 2.426394
• Molar Refractivity: 85.3938 cm^3
• Polarizability: 33.567474 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.661

Product Information

• Purity: 95+%