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

• ChemBase ID: 90981
• Molecular Formular: C8H4ClNO2S
• Molecular Mass: 213.64086
• Monoisotopic Mass: 212.96512705
• SMILES: s1cccc1c1c(nco1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ncoc1c1cccs1
• InChI: InChI=1S/C8H4ClNO2S/c9-8(11)6-7(12-4-10-6)5-2-1-3-13-5/h1-4H
• InChIKey: KAAQPCPNYMZOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1,3-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 5-(thiophen-2-yl)-1,3-oxazole-4-carbonyl chloride
• Synonyms: 5-Thien-2-yl-1,3-oxazole-4-carbonyl chloride 95%

Database IDs

• MDL Number: MFCD08056324
• PubChem SID: 162077685
• PubChem CID: 26967350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8362746
• LogD (pH = 7.4): 1.8362746
• Log P: 1.8362746
• Molar Refractivity: 49.4137 cm^3
• Polarizability: 19.770185 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true