N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloropropanamide

• ChemBase ID: 72101
• Molecular Formular: C12H10BrClN2OS
• Molecular Mass: 345.6426
• Monoisotopic Mass: 343.93857363
• SMILES: c1(nc(cs1)c1ccc(cc1)Br)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1scc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrClN2OS/c1-7(14)11(17)16-12-15-10(6-18-12)8-2-4-9(13)5-3-8/h2-7H,1H3,(H,15,16,17)
• InChIKey: QGOPOEHWHFZBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloropropanamide
• IUPAC Traditional name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloropropanamide
• Synonyms: N-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-2-chloropropanamide

Database IDs

• PubChem SID: 162103980
• PubChem CID: 71299946

CALCULATED PROPERTIES

• Acid pKa: 10.559347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4619317
• LogD (pH = 7.4): 4.4616494
• Log P: 4.4619355
• Molar Refractivity: 77.2368 cm^3
• Polarizability: 30.440535 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT