2-benzoyl-1,3-thiazole

• ChemBase ID: 246222
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: c1(nccs1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1nccs1)c1ccccc1
• InChI: InChI=1S/C10H7NOS/c12-9(10-11-6-7-13-10)8-4-2-1-3-5-8/h1-7H
• InChIKey: JLTSGRABZPTRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1,3-thiazole
• IUPAC Traditional name: 2-benzoyl-1,3-thiazole
• Synonyms: 2-benzoyl-1,3-thiazole

Database IDs

• MDL Number: MFCD06201650
• PubChem SID: 164302132
• PubChem CID: 569967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.468932
• LogD (pH = 7.4): 2.4689364
• Log P: 2.4689364
• Molar Refractivity: 51.3191 cm^3
• Polarizability: 19.768805 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%