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

• ChemBase ID: 233383
• Molecular Formular: C13H13ClN2O3S
• Molecular Mass: 312.77192
• Monoisotopic Mass: 312.03354097
• SMILES: n1c(NC(=O)CCl)scc1c1c(cc(cc1)OC)OC
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C13H13ClN2O3S/c1-18-8-3-4-9(11(5-8)19-2)10-7-20-13(15-10)16-12(17)6-14/h3-5,7H,6H2,1-2H3,(H,15,16,17)
• InChIKey: XZJLBJDCLPUMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621711
• PubChem SID: 164289293
• PubChem CID: 2394846

CALCULATED PROPERTIES

• Acid pKa: 10.589405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8090725
• LogD (pH = 7.4): 2.8088093
• Log P: 2.8090758
• Molar Refractivity: 78.0465 cm^3
• Polarizability: 30.847864 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.633

Product Information

• Purity: 95%