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

• ChemBase ID: 116354
• Molecular Formular: C14H18ClN3OS
• Molecular Mass: 311.83022
• Monoisotopic Mass: 311.08591089
• SMILES: n1c2c(c(ccc2sc1NCCN1CCOCC1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1C)nc(s2)NCCN1CCOCC1
• InChI: InChI=1S/C14H18ClN3OS/c1-10-11(15)2-3-12-13(10)17-14(20-12)16-4-5-18-6-8-19-9-7-18/h2-3H,4-9H2,1H3,(H,16,17)
• InChIKey: RGXHTDKDMRWGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-chloro-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 5-chloro-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631698
• PubChem SID: 162102355
• PubChem CID: 45496426

CALCULATED PROPERTIES

• Acid pKa: 15.608167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2350428
• LogD (pH = 7.4): 3.1465454
• Log P: 3.18811
• Molar Refractivity: 83.7354 cm^3
• Polarizability: 32.920654 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.297

Product Information

• Purity: 95+%