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

• ChemBase ID: 118231
• Molecular Formular: C14H18ClN3O2S
• Molecular Mass: 327.82962
• Monoisotopic Mass: 327.08082551
• SMILES: c12c(sc(n1)NCCN1CCOCC1)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCCN1CCOCC1)Cl
• InChI: InChI=1S/C14H18ClN3O2S/c1-19-11-3-2-10(15)13-12(11)17-14(21-13)16-4-5-18-6-8-20-9-7-18/h2-3H,4-9H2,1H3,(H,16,17)
• InChIKey: QUBJEKOZRWDPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987020
• PubChem SID: 162098495
• PubChem CID: 33680138

CALCULATED PROPERTIES

• Acid pKa: 15.713962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5965867
• LogD (pH = 7.4): 2.4786289
• Log P: 2.5170174
• Molar Refractivity: 85.1574 cm^3
• Polarizability: 33.714542 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.955

Product Information

• Purity: 95+%