2-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide

• ChemBase ID: 308563
• Molecular Formular: C6H9ClN2OS
• Molecular Mass: 192.66646
• Monoisotopic Mass: 192.0124116
• SMILES: N(C1=NCCS1)C(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC1=NCCS1
• InChI: InChI=1S/C6H9ClN2OS/c1-4(7)5(10)9-6-8-2-3-11-6/h4H,2-3H2,1H3,(H,8,9,10)
• InChIKey: BBJWWVOKRBBWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
• Synonyms: 2-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide

Database IDs

• CAS Number: 438479-68-6
• MDL Number: MFCD03470527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1006352
• LogD (pH = 7.4): 1.0889945
• Log P: 1.2434759
• Molar Refractivity: 46.3862 cm^3
• Polarizability: 17.987658 Å^3
• Polar Surface Area: 41.46 Å^2