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

• ChemBase ID: 43212
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(=N)n(c2c(s1)cc(C(=O)OCC)cc2)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)sc(=N)n2C
• InChI: InChI=1S/C11H12N2O2S/c1-3-15-10(14)7-4-5-8-9(6-7)16-11(12)13(8)2/h4-6,12H,3H2,1-2H3
• InChIKey: GIYHAFRYFUOTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 924868-95-1
• MDL Number: MFCD08443996
• PubChem SID: 162047975
• PubChem CID: 18526093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2197866
• LogD (pH = 7.4): 2.3815496
• Log P: 2.3840604
• Molar Refractivity: 76.1882 cm^3
• Polarizability: 24.46846 Å^3
• Polar Surface Area: 53.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 274 °C; 273-274°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%