3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-1,3,5-oxadiazinan-4-imine

• ChemBase ID: 157272
• Molecular Formular: C7H8ClN5O3S
• Molecular Mass: 277.68812
• Monoisotopic Mass: 277.00363782
• SMILES: c1c(sc(n1)Cl)CN1COCN/C/1=N\[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/N=C/1\NCOCN1Cc1cnc(s1)Cl
• InChI: InChI=1S/C7H8ClN5O3S/c8-6-9-1-5(17-6)2-12-4-16-3-10-7(12)11-13(14)15/h1H,2-4H2,(H,10,11)
• InChIKey: LOXCNVOJGRNBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-1,3,5-oxadiazinan-4-imine
• IUPAC Traditional name: 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-1,3,5-oxadiazinan-4-imine
• Synonyms: 3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-N-nitro-1,3,5-oxadiazinan-4-imine; N-Desmethylthiamethoxam

Database IDs

• CAS Number: 171103-04-1
• MDL Number: MFCD18384948
• PubChem SID: 162251409
• PubChem CID: 9903739

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0321048
• LogD (pH = 7.4): 1.0321081
• Log P: 1.0321081
• Molar Refractivity: 60.5207 cm^3
• Polarizability: 22.734726 Å^3
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C7H8ClN5O3S