ethyl 2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylate

• ChemBase ID: 84564
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: n1c(n2cccc2)sc2cc(ccc12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)sc(n2)n1cccc1
• InChI: InChI=1S/C14H12N2O2S/c1-2-18-13(17)10-5-6-11-12(9-10)19-14(15-11)16-7-3-4-8-16/h3-9H,2H2,1H3
• InChIKey: KEXSQRQUXNOTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: ethyl 2-(pyrrol-1-yl)-1,3-benzothiazole-6-carboxylate
• Synonyms: 6-(Ethoxycarbonyl)-2-(1H-pyrrol-1-yl)-1,3-benzothiazole; Ethyl 2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylate 97%

Database IDs

• CAS Number: 289651-81-6
• MDL Number: MFCD00219968
• PubChem SID: 162071680
• PubChem CID: 2782218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7871537
• LogD (pH = 7.4): 3.7871995
• Log P: 3.7872
• Molar Refractivity: 83.1283 cm^3
• Polarizability: 29.200895 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124.5-125.5°C

Safety Information

• Storage Warning: Harmful/Toxic