2-(furan-2-yl)-1,3-thiazole-4-carbonyl chloride

• ChemBase ID: 90977
• Molecular Formular: C8H4ClNO2S
• Molecular Mass: 213.64086
• Monoisotopic Mass: 212.96512705
• SMILES: o1c(ccc1)c1nc(cs1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1csc(n1)c1ccco1
• InChI: InChI=1S/C8H4ClNO2S/c9-7(11)5-4-13-8(10-5)6-2-1-3-12-6/h1-4H
• InChIKey: BDCUNTBTJMORKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1,3-thiazole-4-carbonyl chloride
• IUPAC Traditional name: 2-(furan-2-yl)-1,3-thiazole-4-carbonyl chloride
• Synonyms: 2-(2-Furyl)-1,3-thiazole-4-carbonyl chloride 96%

Database IDs

• MDL Number: MFCD08235238
• PubChem SID: 162077681
• PubChem CID: 26967344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2938182
• LogD (pH = 7.4): 2.2938185
• Log P: 2.2938185
• Molar Refractivity: 59.5016 cm^3
• Polarizability: 19.149363 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true