3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carboxamide

• ChemBase ID: 83231
• Molecular Formular: C10H6Cl2N2OS
• Molecular Mass: 273.13844
• Monoisotopic Mass: 271.95778918
• SMILES: s1c(c(c(n1)Cl)C(=O)N)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1c1snc(c1C(=O)N)Cl
• InChI: InChI=1S/C10H6Cl2N2OS/c11-6-4-2-1-3-5(6)8-7(10(13)15)9(12)14-16-8/h1-4H,(H2,13,15)
• InChIKey: RGXKSKQYJODGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carboxamide
• IUPAC Traditional name: 3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carboxamide
• Synonyms: 3-chloro-5-(2-chlorophenyl)isothiazole-4-carboxamide

Database IDs

• MDL Number: MFCD00110610
• PubChem SID: 162070350
• PubChem CID: 2779904

CALCULATED PROPERTIES

• Acid pKa: 12.497901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8656971
• LogD (pH = 7.4): 2.8657007
• Log P: 2.8656976
• Molar Refractivity: 66.6686 cm^3
• Polarizability: 25.812866 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true