3-{2-[4-oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid

• ChemBase ID: 237563
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)ccc1)N1CCCCC1
• Canonical SMILES: O=C(CC1SC(=NC1=O)N1CCCCC1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N3O4S/c21-14(18-12-6-4-5-11(9-12)16(23)24)10-13-15(22)19-17(25-13)20-7-2-1-3-8-20/h4-6,9,13H,1-3,7-8,10H2,(H,18,21)(H,23,24)
• InChIKey: HZWUWYUGWFLYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
• IUPAC Traditional name: 3-{2-[4-oxo-2-(piperidin-1-yl)-5H-1,3-thiazol-5-yl]acetamido}benzoic acid
• Synonyms: 3-{[(4-oxo-2-piperidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD06347491
• PubChem SID: 164293473
• PubChem CID: 2999097

CALCULATED PROPERTIES

• Acid pKa: 2.9847307
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.221203
• LogD (pH = 7.4): -4.5778313
• Log P: 1.7487494
• Molar Refractivity: 95.7929 cm^3
• Polarizability: 35.907364 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.399

Product Information

• Purity: 95%