4,5-dichloro-1-(thiophene-2-carbonyl)-1H-imidazole

• ChemBase ID: 82392
• Molecular Formular: C8H4Cl2N2OS
• Molecular Mass: 247.10116
• Monoisotopic Mass: 245.94213912
• SMILES: n1(c(c(Cl)nc1)Cl)C(=O)c1cccs1
• Canonical SMILES: Clc1ncn(c1Cl)C(=O)c1cccs1
• InChI: InChI=1S/C8H4Cl2N2OS/c9-6-7(10)12(4-11-6)8(13)5-2-1-3-14-5/h1-4H
• InChIKey: CBTFYMPDXLGRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-(thiophene-2-carbonyl)-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-(thiophene-2-carbonyl)imidazole
• Synonyms: (4,5-dichloro-1H-imidazol-1-yl)(2-thienyl)methanone

Database IDs

• MDL Number: MFCD00123015
• PubChem SID: 162069511
• PubChem CID: 2778480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0849175
• LogD (pH = 7.4): 2.0849178
• Log P: 2.0849178
• Molar Refractivity: 56.5155 cm^3
• Polarizability: 21.36469 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true