6-(methylsulfanyl)-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 117630
• Molecular Formular: C14H19N3OS2
• Molecular Mass: 309.45016
• Monoisotopic Mass: 309.09695424
• SMILES: c1(nc2c(s1)cc(SC)cc2)NCCN1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)sc(n2)NCCN1CCOCC1
• InChI: InChI=1S/C14H19N3OS2/c1-19-11-2-3-12-13(10-11)20-14(16-12)15-4-5-17-6-8-18-9-7-17/h2-3,10H,4-9H2,1H3,(H,15,16)
• InChIKey: FWJDBTLPVCXKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(methylsulfanyl)-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-(methylthio)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631812
• PubChem SID: 162102666
• PubChem CID: 45496624

CALCULATED PROPERTIES

• Acid pKa: 15.0948305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8002061
• LogD (pH = 7.4): 2.662576
• Log P: 2.6988611
• Molar Refractivity: 86.6483 cm^3
• Polarizability: 34.17045 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.04

Product Information

• Purity: 95+%