2-[2-(4-pentanamidobenzamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 60497
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c1(NC(=O)c2ccc(NC(=O)CCCC)cc2)nc(CC(=O)O)cs1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C17H19N3O4S/c1-2-3-4-14(21)18-12-7-5-11(6-8-12)16(24)20-17-19-13(10-25-17)9-15(22)23/h5-8,10H,2-4,9H2,1H3,(H,18,21)(H,22,23)(H,19,20,24)
• InChIKey: YYEDCQXLUBNFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-pentanamidobenzamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-pentanamidobenzamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: (2-{[4-(Pentanoylamino)benzoyl]amino}-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09271328
• PubChem SID: 162026238
• PubChem CID: 16489179

CALCULATED PROPERTIES

• Acid pKa: 3.4896858
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2574035
• LogD (pH = 7.4): -0.12262966
• Log P: 3.2591555
• Molar Refractivity: 95.9007 cm^3
• Polarizability: 35.41346 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false