N-{5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl}-3,4-dimethoxybenzamide

• ChemBase ID: 19188
• Molecular Formular: C19H17ClN2O3S
• Molecular Mass: 388.86788
• Monoisotopic Mass: 388.06484109
• SMILES: c1(NC(=O)c2cc(c(cc2)OC)OC)ncc(s1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1ncc(s1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H17ClN2O3S/c1-24-16-7-6-13(10-17(16)25-2)18(23)22-19-21-11-15(26-19)9-12-4-3-5-14(20)8-12/h3-8,10-11H,9H2,1-2H3,(H,21,22,23)
• InChIKey: QRVJMOYOVNMZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl}-3,4-dimethoxybenzamide
• IUPAC Traditional name: N-{5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl}-3,4-dimethoxybenzamide
• Synonyms: N-[5-(3-Chloro-benzyl)-thiazol-2-yl]-3,4-dimethoxy-benzamide

Database IDs

• MDL Number: MFCD02333750
• PubChem SID: 160982495
• PubChem CID: 1136416

CALCULATED PROPERTIES

• Acid pKa: 9.702295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.921081
• LogD (pH = 7.4): 4.919057
• Log P: 4.921109
• Molar Refractivity: 103.6797 cm^3
• Polarizability: 39.017838 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false