7-chloro-N-(furan-2-ylmethyl)-4-methoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 118250
• Molecular Formular: C13H11ClN2O2S
• Molecular Mass: 294.75664
• Monoisotopic Mass: 294.02297628
• SMILES: c12c(sc(n1)NCc1occc1)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCc1ccco1)Cl
• InChI: InChI=1S/C13H11ClN2O2S/c1-17-10-5-4-9(14)12-11(10)16-13(19-12)15-7-8-3-2-6-18-8/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: VRUJPSSVRKICBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-(furan-2-ylmethyl)-4-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-chloro-N-(furan-2-ylmethyl)-4-methoxy-1,3-benzothiazol-2-amine
• Synonyms: 7-chloro-N-(2-furylmethyl)-4-methoxy-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987036
• PubChem SID: 162098626
• PubChem CID: 33680199

CALCULATED PROPERTIES

• Acid pKa: 14.149386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5012283
• LogD (pH = 7.4): 3.5015883
• Log P: 3.501593
• Molar Refractivity: 75.0673 cm^3
• Polarizability: 29.478134 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.665

Product Information

• Purity: 95+%