6-chloro-3-methyl-2,3-dihydro-1,3-benzothiazol-2-imine

• ChemBase ID: 229702
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: c1(=N)n(c2c(s1)cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)sc(=N)n2C
• InChI: InChI=1S/C8H7ClN2S/c1-11-6-3-2-5(9)4-7(6)12-8(11)10/h2-4,10H,1H3
• InChIKey: UICHHPJQIIVIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-2,3-dihydro-1,3-benzothiazol-2-imine
• IUPAC Traditional name: 6-chloro-3-methyl-1,3-benzothiazol-2-imine
• Synonyms: 6-Chloro-3-methyl-3H-benzothiazol-2-ylideneamine

Database IDs

• CAS Number: 58199-49-8
• MDL Number: MFCD03030143
• PubChem SID: 164285612
• PubChem CID: 2049586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1760998
• LogD (pH = 7.4): 2.6178617
• Log P: 2.62782
• Molar Refractivity: 64.2191 cm^3
• Polarizability: 20.061718 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%