2-chloro-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 251484
• Molecular Formular: C14H11Cl3N2OS
• Molecular Mass: 361.67394
• Monoisotopic Mass: 359.96576702
• SMILES: c1(nc(cs1)c1cc(c(cc1)Cl)Cl)N(C(=O)CCl)CC=C
• Canonical SMILES: C=CCN(c1scc(n1)c1ccc(c(c1)Cl)Cl)C(=O)CCl
• InChI: InChI=1S/C14H11Cl3N2OS/c1-2-5-19(13(20)7-15)14-18-12(8-21-14)9-3-4-10(16)11(17)6-9/h2-4,6,8H,1,5,7H2
• InChIKey: PZZKSRGAHWRMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444108
• PubChem SID: 164307394
• PubChem CID: 9291140

CALCULATED PROPERTIES

• Acid pKa: 16.438076
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9278235
• LogD (pH = 7.4): 4.9278235
• Log P: 4.9278235
• Molar Refractivity: 87.0083 cm^3
• Polarizability: 34.868828 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.734

Product Information

• Purity: 95%