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

• ChemBase ID: 234504
• Molecular Formular: C12H11N3O4S
• Molecular Mass: 293.29844
• Monoisotopic Mass: 293.04702685
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)O)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CC1SC(=NC1=O)N
• InChI: InChI=1S/C12H11N3O4S/c13-12-15-10(17)8(20-12)5-9(16)14-7-3-1-6(2-4-7)11(18)19/h1-4,8H,5H2,(H,14,16)(H,18,19)(H2,13,15,17)
• InChIKey: WMNGKZGRTLSGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05267025
• PubChem SID: 164290414
• PubChem CID: 2894681

CALCULATED PROPERTIES

• Acid pKa: 2.9453287
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.4344037
• LogD (pH = 7.4): -5.823687
• Log P: 0.35879776
• Molar Refractivity: 73.5816 cm^3
• Polarizability: 27.482798 Å^3
• Polar Surface Area: 121.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.903

Product Information

• Purity: 95%