(2Z)-2-{5-chloro-2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}-2-(methoxyimino)acetic acid

• ChemBase ID: 804271
• Molecular Formular: C25H20ClN3O3S
• Molecular Mass: 477.9626
• Monoisotopic Mass: 477.0913902
• SMILES: C(=N\OC)(\C(=O)O)/c1nc(sc1Cl)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CO/N=C(/c1nc(sc1Cl)NC(c1ccccc1)(c1ccccc1)c1ccccc1)\C(=O)O
• InChI: InChI=1S/C25H20ClN3O3S/c1-32-29-21(23(30)31)20-22(26)33-24(27-20)28-25(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3,(H,27,28)(H,30,31)/b29-21-
• InChIKey: QDVYNMLPKNDQQR-ANYBSYGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{5-chloro-2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}-2-(methoxyimino)acetic acid
• IUPAC Traditional name: (2Z)-{5-chloro-2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}(methoxyimino)acetic acid
• Synonyms: (Z)-2-(5-CHLORO-2-(TRITYLAMINO)THIAZOL-4-YL)-2-METHOXYIMINOACETIC ACID

Database IDs

• CAS Number: 250597-83-2

CALCULATED PROPERTIES

• Acid pKa: 2.2112696
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.5364375
• LogD (pH = 7.4): 3.5311959
• Log P: 6.3490314
• Molar Refractivity: 130.0781 cm^3
• Polarizability: 49.256916 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%