ethyl 2-(benzylsulfanyl)-7-formyl-6-methylpyrazolo[3,2-b][1,3]thiazole-3-carboxylate

• ChemBase ID: 41925
• Molecular Formular: C17H16N2O3S2
• Molecular Mass: 360.45054
• Monoisotopic Mass: 360.06023438
• SMILES: n12c(sc(c1C(=O)OCC)SCc1ccccc1)c(c(n2)C)C=O
• Canonical SMILES: CCOC(=O)c1c(SCc2ccccc2)sc2n1nc(c2C=O)C
• InChI: InChI=1S/C17H16N2O3S2/c1-3-22-16(21)14-17(23-10-12-7-5-4-6-8-12)24-15-13(9-20)11(2)18-19(14)15/h4-9H,3,10H2,1-2H3
• InChIKey: UYVZASMIUHEIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylsulfanyl)-7-formyl-6-methylpyrazolo[3,2-b][1,3]thiazole-3-carboxylate
• IUPAC Traditional name: ethyl 2-(benzylsulfanyl)-7-formyl-6-methylpyrazolo[3,2-b][1,3]thiazole-3-carboxylate
• Synonyms: Ethyl 2-(benzylsulfanyl)-7-formyl-6-methylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate

Database IDs

• MDL Number: MFCD01837173
• PubChem SID: 162046688
• PubChem CID: 1023778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1779943
• LogD (pH = 7.4): 4.177995
• Log P: 4.177995
• Molar Refractivity: 106.4157 cm^3
• Polarizability: 36.43998 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%