(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(triphenylmethoxy)imino]acetic acid

• ChemBase ID: 288278
• Molecular Formular: C24H19N3O3S
• Molecular Mass: 429.49096
• Monoisotopic Mass: 429.11471248
• SMILES: O=C(O)/C(=N\OC(c1ccccc1)(c1ccccc1)c1ccccc1)/c1csc(N)n1
• Canonical SMILES: Nc1scc(n1)/C(=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)/C(=O)O
• InChI: InChI=1S/C24H19N3O3S/c25-23-26-20(16-31-23)21(22(28)29)27-30-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H2,25,26)(H,28,29)/b27-21-
• InChIKey: XEZIFGWTSLOMMT-MEFGMAGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(triphenylmethoxy)imino]acetic acid
• IUPAC Traditional name: (2Z)-(2-amino-1,3-thiazol-4-yl)[(triphenylmethoxy)imino]acetic acid
• Synonyms: (Z)-2-(2-Aminothiazol-4-yl)-2-((trityloxy)imino)acetic acid

Database IDs

• CAS Number: 128438-01-7
• PubChem SID: 180673809
• PubChem CID: 10117176

CALCULATED PROPERTIES

• Acid pKa: -0.63042194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7277863
• LogD (pH = 7.4): 2.506328
• Log P: 4.964756
• Molar Refractivity: 120.62 cm^3
• Polarizability: 45.449417 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%