2-ethyl-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 94517
• Molecular Formular: C12H10FNO2S
• Molecular Mass: 251.2767032
• Monoisotopic Mass: 251.04162779
• SMILES: s1c(c(c2cc(ccc2)F)nc1CC)C(=O)O
• Canonical SMILES: CCc1sc(c(n1)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C12H10FNO2S/c1-2-9-14-10(11(17-9)12(15)16)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H,15,16)
• InChIKey: JDVGMNSHFMPPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-ethyl-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Ethyl-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD08458051
• PubChem SID: 162081171
• PubChem CID: 26985208

CALCULATED PROPERTIES

• Acid pKa: 3.231052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1700597
• LogD (pH = 7.4): -0.019027216
• Log P: 3.4214392
• Molar Refractivity: 62.3549 cm^3
• Polarizability: 24.696476 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true