(2E)-2-[(triphenylmethoxy)imino]-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 179342
• Molecular Formular: C43H33N3O3S
• Molecular Mass: 671.80542
• Monoisotopic Mass: 671.22426293
• SMILES: s1cc(nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)/C(=N\OC(c1ccccc1)(c1ccccc1)c1ccccc1)/C(=O)O
• Canonical SMILES: OC(=O)/C(=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)/c1csc(n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H33N3O3S/c47-40(48)39(46-49-43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)38-31-50-41(44-38)45-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34/h1-31H,(H,44,45)(H,47,48)/b46-39+
• InChIKey: NSWHTWVHOBWFDQ-MRRCHDRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(triphenylmethoxy)imino]-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: (2E)-[(triphenylmethoxy)imino]({2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl})acetic acid
• Synonyms: (E)-α-[(Triphenylmethoxy)imino]-2-[(triphenylmethyl)amino]-4-thiazoleacetic Acid; (E)-2-(Trityloxyimino)-2-[2-(tritylamino)thiazol-4-yl]acetic Acid

Database IDs

• CAS Number: 69689-81-2
• PubChem SID: 164235252
• PubChem CID: 14193040

CALCULATED PROPERTIES

• Acid pKa: 2.611259
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 9.218671
• LogD (pH = 7.4): 7.9716024
• Log P: 10.512949
• Molar Refractivity: 201.1636 cm^3
• Polarizability: 76.096054 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Formamide; Dimethyl Sulfoxide
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - T889440

Intermediate in the preparation of (E)-Cefdinir (C242665).