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

• ChemBase ID: 234591
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)ccc1)N(CC)CC
• Canonical SMILES: CCN(C1=NC(=O)C(S1)CC(=O)Nc1cccc(c1)C(=O)O)CC
• InChI: InChI=1S/C16H19N3O4S/c1-3-19(4-2)16-18-14(21)12(24-16)9-13(20)17-11-7-5-6-10(8-11)15(22)23/h5-8,12H,3-4,9H2,1-2H3,(H,17,20)(H,22,23)
• InChIKey: OQQIZUYMLFZUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335797
• PubChem SID: 164290501
• PubChem CID: 3796219

CALCULATED PROPERTIES

• Acid pKa: 2.9746232
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.367619
• LogD (pH = 7.4): -4.7152476
• Log P: 1.6119992
• Molar Refractivity: 93.1481 cm^3
• Polarizability: 34.791134 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%