N-[4-methoxy-2-(15N)nitrophenyl](4-13C)-1,3-thiazole-4-carboxamide

• ChemBase ID: 173073
• Molecular Formular: C11H9N3O4S
• Molecular Mass: 282.25057857
• Monoisotopic Mass: 282.03512135
• SMILES: c1(cc(ccc1N[13C](=O)[13c]1ncsc1)OC)[15N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)[15N+](=O)[O-])N[13C](=O)[13c]1cscn1
• InChI: InChI=1S/C11H9N3O4S/c1-18-7-2-3-8(10(4-7)14(16)17)13-11(15)9-5-19-6-12-9/h2-6H,1H3,(H,13,15)/i9+1,11+1,14+1
• InChIKey: QDWVIJNDYCTAJO-GBJXMEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methoxy-2-(^1^5N)nitrophenyl](4-^1^3C)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[4-methoxy-2-(^1^5N)nitrophenyl](4-^1^3C)-1,3-thiazole-4-carboxamide
• Synonyms: 2'-Nitro-4-thiazolecarbox-p-anisidide-13C2,15N; N-(4-Methoxy-2-nitrophenyl)-4-thiazolecarboxamide-13C2,15N

Database IDs

• PubChem SID: 164228983
• PubChem CID: 71750121

CALCULATED PROPERTIES

• Acid pKa: 7.079607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8813682
• LogD (pH = 7.4): 1.4450046
• Log P: 1.8920866
• Molar Refractivity: 70.2158 cm^3
• Polarizability: 25.282738 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Formamide; Methanol

DETAILS

Toronto Research Chemicals - M264992

Intermediate in the synthesis of labelled 5-Hydroxy Thiabendazole (H961200).