2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 31183
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: c1(nc(cs1)c1ccc(cc1)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H11ClN2O2S/c1-17-9-4-2-8(3-5-9)10-7-18-12(14-10)15-11(16)6-13/h2-5,7H,6H2,1H3,(H,14,15,16)
• InChIKey: TUHPWXHMMCWTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-[4-(4-methoxy-phenyl)-thiazol-2-yl]-acetamide

Database IDs

• CAS Number: 6202-74-0
• MDL Number: MFCD01922982
• PubChem SID: 160994490
• PubChem CID: 920003

CALCULATED PROPERTIES

• Acid pKa: 10.591933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9667437
• LogD (pH = 7.4): 2.966482
• Log P: 2.9667473
• Molar Refractivity: 71.5833 cm^3
• Polarizability: 28.29965 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.129

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%