ethyl 7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate

• ChemBase ID: 88994
• Molecular Formular: C12H10N2O2S
• Molecular Mass: 246.285
• Monoisotopic Mass: 246.04629857
• SMILES: n12c(nc(c1)C(=O)OCC)sc1c2cccc1
• Canonical SMILES: CCOC(=O)c1cn2c(n1)sc1c2cccc1
• InChI: InChI=1S/C12H10N2O2S/c1-2-16-11(15)8-7-14-9-5-3-4-6-10(9)17-12(14)13-8/h3-7H,2H2,1H3
• InChIKey: REOXQBVMMDCPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate; ethyl 7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate
• IUPAC Traditional name: ethyl 7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate; ethyl 7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate
• Synonyms: ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate; Ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate 97%

Database IDs

• CAS Number: 64951-05-9
• MDL Number: MFCD00203009
• PubChem SID: 162075880
• PubChem CID: 1480574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.302045
• LogD (pH = 7.4): 2.3020992
• Log P: 2.3021
• Molar Refractivity: 76.0261 cm^3
• Polarizability: 25.758251 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%