2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 236244
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: c1(n2c(c(cc2C)C(=O)CCl)C)nc(cs1)C
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1scc(n1)C)C
• InChI: InChI=1S/C12H13ClN2OS/c1-7-6-17-12(14-7)15-8(2)4-10(9(15)3)11(16)5-13/h4,6H,5H2,1-3H3
• InChIKey: YJQCCMDDAXHYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD06357956
• PubChem SID: 164292154
• PubChem CID: 2512969

CALCULATED PROPERTIES

• Acid pKa: 15.297294
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9204739
• LogD (pH = 7.4): 1.9207959
• Log P: 1.9208
• Molar Refractivity: 80.539 cm^3
• Polarizability: 26.315908 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.804

Product Information

• Purity: 95%