ethyl 10-methanesulfonyl-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate

• ChemBase ID: 42486
• Molecular Formular: C13H12N2O4S2
• Molecular Mass: 324.37538
• Monoisotopic Mass: 324.02384887
• SMILES: c12n(cc(n1)C(=O)OCC)c1c(s2)cc(S(=O)(=O)C)cc1
• Canonical SMILES: CCOC(=O)c1cn2c(n1)sc1c2ccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C13H12N2O4S2/c1-3-19-12(16)9-7-15-10-5-4-8(21(2,17)18)6-11(10)20-13(15)14-9/h4-7H,3H2,1-2H3
• InChIKey: SIEABYGJLHFJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81022-12-0
• MDL Number: MFCD06200989
• PubChem SID: 162047249
• PubChem CID: 2764451

CALCULATED PROPERTIES

• Acid pKa: 19.68271
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.073892
• LogD (pH = 7.4): 1.0738999
• Log P: 1.0739
• Molar Refractivity: 90.0297 cm^3
• Polarizability: 31.80725 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244 °C; 242-244°C

Safety Information

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

Product Information

• Purity: > 95%; >95%