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

• ChemBase ID: 229542
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: c1(=N)n(c2c(s1)cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)sc(=N)n2C
• InChI: InChI=1S/C10H12N2OS/c1-3-13-7-4-5-8-9(6-7)14-10(11)12(8)2/h4-6,11H,3H2,1-2H3
• InChIKey: ARNQIVIKMIRRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73901-14-1
• MDL Number: MFCD00652553
• PubChem SID: 164285452
• PubChem CID: 840633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.442922
• LogD (pH = 7.4): 2.195766
• Log P: 2.222912
• Molar Refractivity: 70.6261 cm^3
• Polarizability: 22.553896 Å^3
• Polar Surface Area: 36.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%