methyl (2Z)-2-[(2H3)methoxyimino]-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetate

• ChemBase ID: 179303
• Molecular Formular: C26H23N3O3S
• Molecular Mass: 457.54412
• Monoisotopic Mass: 457.14601261
• SMILES: c1(scc(n1)/C(=N/OC)/C(=O)OC)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CO/N=C(/c1csc(n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)\C(=O)OC
• InChI: InChI=1S/C26H23N3O3S/c1-31-24(30)23(29-32-2)22-18-33-25(27-22)28-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3,(H,27,28)/b29-23-
• InChIKey: NVIWFRIOSCYADR-FAJYDZGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-2-[(^2H₃)methoxyimino]-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetate
• IUPAC Traditional name: methyl (2Z)-2-[(^2H₃)methoxyimino]-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetate
• Synonyms: 2-[(Z)-Methoxyimino]-2-[2-(tritylamino)thiazol-4-yl]acetic Acid-d3 Methyl Ester; (αZ)-α-(Methoxyimino)-2-[(triphenylmethyl)amino]-4-thiazoleacetic Acid-d3 Methyl Ester; (Z)-2-(2-Tritylaminothiazol-4-yl)-2-methoxyiminoacetic Acid-d3 Methyl Ester

Database IDs

• PubChem SID: 164235213
• PubChem CID: 71752859

CALCULATED PROPERTIES

• Acid pKa: 10.905915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.612374
• LogD (pH = 7.4): 6.6156096
• Log P: 6.615782
• Molar Refractivity: 130.8825 cm^3
• Polarizability: 49.390415 Å^3
• Polar Surface Area: 72.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - T887007

Intermediate in the preparation of labelled Cephalosporin derivatives.