4-(4-chlorophenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine

• ChemBase ID: 231831
• Molecular Formular: C12H11ClN2S
• Molecular Mass: 250.74714
• Monoisotopic Mass: 250.03314704
• SMILES: n1c(scc1c1ccc(cc1)Cl)NCC=C
• Canonical SMILES: C=CCNc1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2S/c1-2-7-14-12-15-11(8-16-12)9-3-5-10(13)6-4-9/h2-6,8H,1,7H2,(H,14,15)
• InChIKey: CFLBYLQUMHJCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• Synonyms: Allyl-[4-(4-chloro-phenyl)-thiazol-2-yl]-amine

Database IDs

• MDL Number: MFCD02920653
• PubChem SID: 164287741
• PubChem CID: 2131650

CALCULATED PROPERTIES

• Acid pKa: 15.061384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.156294
• LogD (pH = 7.4): 4.1574225
• Log P: 4.157437
• Molar Refractivity: 69.6652 cm^3
• Polarizability: 27.324638 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.627

Product Information

• Purity: 95%