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

• ChemBase ID: 80632
• Molecular Formular: C8H5ClN2O2S
• Molecular Mass: 228.6555
• Monoisotopic Mass: 227.97602609
• SMILES: n1c(cc(c2csc(n2)C)o1)C(=O)Cl
• Canonical SMILES: Cc1scc(n1)c1onc(c1)C(=O)Cl
• InChI: InChI=1S/C8H5ClN2O2S/c1-4-10-6(3-14-4)7-2-5(8(9)12)11-13-7/h2-3H,1H3
• InChIKey: ZMLLGBGFTHPMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 368869-89-0
• MDL Number: MFCD03086108
• PubChem SID: 162067752
• PubChem CID: 2776409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6494021
• LogD (pH = 7.4): 1.6494874
• Log P: 1.6494884
• Molar Refractivity: 52.5335 cm^3
• Polarizability: 20.697918 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true