methyl 2-imino-3-methyl-2,3-dihydro-1,3-benzothiazole-6-carboxylate

• ChemBase ID: 116268
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(=N)n(c2c(s1)cc(C(=O)OC)cc2)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)sc(=N)n2C
• InChI: InChI=1S/C10H10N2O2S/c1-12-7-4-3-6(9(13)14-2)5-8(7)15-10(12)11/h3-5,11H,1-2H3
• InChIKey: WFFBWMRTEXIHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-imino-3-methyl-2,3-dihydro-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: methyl 2-imino-3-methyl-1,3-benzothiazole-6-carboxylate
• Synonyms: methyl 2-imino-3-methyl-2,3-dihydro-1,3-benzothiazole-6-carboxylate

Database IDs

• MDL Number: MFCD11986746
• PubChem SID: 162100901
• PubChem CID: 33678304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8624295
• LogD (pH = 7.4): 2.0247316
• Log P: 2.0272524
• Molar Refractivity: 71.4396 cm^3
• Polarizability: 22.63271 Å^3
• Polar Surface Area: 53.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.6

Product Information

• Purity: 95+%