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

• ChemBase ID: 116349
• Molecular Formular: C13H11ClN2OS
• Molecular Mass: 278.75724
• Monoisotopic Mass: 278.02806166
• SMILES: c12c(nc(s1)NCc1occc1)c(ccc2Cl)C
• Canonical SMILES: Cc1ccc(c2c1nc(s2)NCc1ccco1)Cl
• InChI: InChI=1S/C13H11ClN2OS/c1-8-4-5-10(14)12-11(8)16-13(18-12)15-7-9-3-2-6-17-9/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: XGUWPAUQQYDUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653001
• PubChem SID: 162101536
• PubChem CID: 45496421

CALCULATED PROPERTIES

• Acid pKa: 14.018122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1692243
• LogD (pH = 7.4): 4.1726418
• Log P: 4.1726856
• Molar Refractivity: 73.6453 cm^3
• Polarizability: 28.699871 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.007

Product Information

• Purity: 95+%