6-chloro-N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 116369
• Molecular Formular: C14H15ClN4S
• Molecular Mass: 306.8137
• Monoisotopic Mass: 306.07059518
• SMILES: n1c(sc2c1c(cc(c2)Cl)C)NCCCn1cncc1
• Canonical SMILES: Clc1cc(C)c2c(c1)sc(n2)NCCCn1cncc1
• InChI: InChI=1S/C14H15ClN4S/c1-10-7-11(15)8-12-13(10)18-14(20-12)17-3-2-5-19-6-4-16-9-19/h4,6-9H,2-3,5H2,1H3,(H,17,18)
• InChIKey: GHYGKJLLBASXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-N-[3-(imidazol-1-yl)propyl]-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 6-chloro-N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631712
• PubChem SID: 162101680
• PubChem CID: 45496440

CALCULATED PROPERTIES

• Acid pKa: 16.133795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.817153
• LogD (pH = 7.4): 3.2861257
• Log P: 3.3548527
• Molar Refractivity: 83.4477 cm^3
• Polarizability: 32.23126 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.114

Product Information

• Purity: 95+%