(2E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 250358
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1nccs1
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1nccs1)C
• InChI: InChI=1S/C12H12N2O2S/c1-8-7-10(3-4-11(15)16)9(2)14(8)12-13-5-6-17-12/h3-7H,1-2H3,(H,15,16)/b4-3+
• InChIKey: XNZHWOUNXNIMSO-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD07346280
• PubChem SID: 164306268
• PubChem CID: 7130973

CALCULATED PROPERTIES

• Acid pKa: 4.306814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.950275
• LogD (pH = 7.4): -0.81714916
• Log P: 2.0193584
• Molar Refractivity: 77.7934 cm^3
• Polarizability: 24.844196 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.79

Product Information

• Purity: 95%