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

• ChemBase ID: 117639
• Molecular Formular: C14H15ClN4S
• Molecular Mass: 306.8137
• Monoisotopic Mass: 306.07059518
• SMILES: c12c(nc(s1)NCCCn1cncc1)c(ccc2Cl)C
• Canonical SMILES: Cc1ccc(c2c1nc(s2)NCCCn1ccnc1)Cl
• InChI: InChI=1S/C14H15ClN4S/c1-10-3-4-11(15)13-12(10)18-14(20-13)17-5-2-7-19-8-6-16-9-19/h3-4,6,8-9H,2,5,7H2,1H3,(H,17,18)
• InChIKey: JZUFNBWMODHDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-chloro-N-[3-(imidazol-1-yl)propyl]-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 7-chloro-N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631825
• PubChem SID: 162102305
• PubChem CID: 45496633

CALCULATED PROPERTIES

• Acid pKa: 16.117872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8182564
• LogD (pH = 7.4): 3.2861397
• Log P: 3.3548527
• Molar Refractivity: 83.4477 cm^3
• Polarizability: 32.25148 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.038

Product Information

• Purity: 95+%