2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

• ChemBase ID: 230754
• Molecular Formular: C12H10ClN3O3S
• Molecular Mass: 311.7441
• Monoisotopic Mass: 311.01313988
• SMILES: c1(nc(cs1)c1cc([N+](=O)[O-])ccc1)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1scc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10ClN3O3S/c1-7(13)11(17)15-12-14-10(6-20-12)8-3-2-4-9(5-8)16(18)19/h2-7H,1H3,(H,14,15,17)
• InChIKey: GQBVWUUWPDPPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• Synonyms: 2-Chloro-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-propionamide

Database IDs

• MDL Number: MFCD03964658
• PubChem SID: 164286664
• PubChem CID: 3797643

CALCULATED PROPERTIES

• Acid pKa: 10.559115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6331632
• LogD (pH = 7.4): 3.632881
• Log P: 3.6331668
• Molar Refractivity: 76.9387 cm^3
• Polarizability: 29.554893 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.398

Product Information

• Purity: 95%