6-chloro-N-(furan-2-ylmethyl)-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 116347
• Molecular Formular: C13H11ClN2OS
• Molecular Mass: 278.75724
• Monoisotopic Mass: 278.02806166
• SMILES: n1c(sc2c1c(cc(c2)Cl)C)NCc1occc1
• Canonical SMILES: Clc1cc(C)c2c(c1)sc(n2)NCc1ccco1
• InChI: InChI=1S/C13H11ClN2OS/c1-8-5-9(14)6-11-12(8)16-13(18-11)15-7-10-3-2-4-17-10/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: ZBMQMBZZVCGATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(furan-2-ylmethyl)-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-N-(furan-2-ylmethyl)-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 6-chloro-N-(2-furylmethyl)-4-methyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631692
• PubChem SID: 162101506
• PubChem CID: 45496419

CALCULATED PROPERTIES

• Acid pKa: 14.028711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.168212
• LogD (pH = 7.4): 4.172629
• Log P: 4.1726856
• Molar Refractivity: 73.6453 cm^3
• Polarizability: 28.679754 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.083

Product Information

• Purity: 95+%