3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carbonyl chloride

• ChemBase ID: 80720
• Molecular Formular: C8H6ClN3O2S
• Molecular Mass: 243.67014
• Monoisotopic Mass: 242.98692513
• SMILES: o1c(c(C(=O)Cl)c(n1)C)c1c(nns1)C
• Canonical SMILES: Cc1nnsc1c1onc(c1C(=O)Cl)C
• InChI: InChI=1S/C8H6ClN3O2S/c1-3-5(8(9)13)6(14-11-3)7-4(2)10-12-15-7/h1-2H3
• InChIKey: DXNHDDQNUFULTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carbonyl chloride
• Synonyms: 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-4-isoxazolecarbonyl chloride

Database IDs

• CAS Number: 423768-48-3
• MDL Number: MFCD03407334
• PubChem SID: 162067840
• PubChem CID: 2776527

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94411355
• LogD (pH = 7.4): 0.94411427
• Log P: 0.9441143
• Molar Refractivity: 56.8935 cm^3
• Polarizability: 21.664816 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%