3-[2-(4-fluorobenzamido)-1,3-thiazol-4-yl]propanoic acid

• ChemBase ID: 117315
• Molecular Formular: C13H11FN2O3S
• Molecular Mass: 294.3014432
• Monoisotopic Mass: 294.04744144
• SMILES: c1(NC(=O)c2ccc(cc2)F)nc(cs1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1csc(n1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H11FN2O3S/c14-9-3-1-8(2-4-9)12(19)16-13-15-10(7-20-13)5-6-11(17)18/h1-4,7H,5-6H2,(H,17,18)(H,15,16,19)
• InChIKey: ZMBAGGXXQLPWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorobenzamido)-1,3-thiazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(4-fluorobenzamido)-1,3-thiazol-4-yl]propanoic acid
• Synonyms: 3-{2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl}propanoic acid

Database IDs

• MDL Number: MFCD11986875
• PubChem SID: 162102715
• PubChem CID: 33679322

CALCULATED PROPERTIES

• Acid pKa: 3.5747688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5872281
• LogD (pH = 7.4): -0.84774965
• Log P: 2.5071082
• Molar Refractivity: 71.9744 cm^3
• Polarizability: 26.600958 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.759

Product Information

• Purity: 95+%