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

• ChemBase ID: 116123
• Molecular Formular: C14H19N3OS2
• Molecular Mass: 309.45016
• Monoisotopic Mass: 309.09695424
• SMILES: n1c(sc2c1c(SC)ccc2)NCCN1CCOCC1
• Canonical SMILES: CSc1cccc2c1nc(s2)NCCN1CCOCC1
• InChI: InChI=1S/C14H19N3OS2/c1-19-11-3-2-4-12-13(11)16-14(20-12)15-5-6-17-7-9-18-10-8-17/h2-4H,5-10H2,1H3,(H,15,16)
• InChIKey: DJYHCFPQLRQLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091909
• PubChem SID: 162101057
• PubChem CID: 56724838

CALCULATED PROPERTIES

• Acid pKa: 15.227697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7890955
• LogD (pH = 7.4): 2.6615024
• Log P: 2.6988611
• Molar Refractivity: 86.6483 cm^3
• Polarizability: 34.178 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.001

Product Information

• Purity: 95+%