2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 234350
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1nccs1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1nccs1)C
• InChI: InChI=1S/C11H11ClN2OS/c1-7-5-9(10(15)6-12)8(2)14(7)11-13-3-4-16-11/h3-5H,6H2,1-2H3
• InChIKey: QSXXJGJJTCAQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD05270844
• PubChem SID: 164290260
• PubChem CID: 2103948

CALCULATED PROPERTIES

• Acid pKa: 15.297299
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7497785
• LogD (pH = 7.4): 1.7501947
• Log P: 1.7502
• Molar Refractivity: 75.9475 cm^3
• Polarizability: 24.567854 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.305

Product Information

• Purity: 95%