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

• ChemBase ID: 233944
• Molecular Formular: C12H10Cl2N2S
• Molecular Mass: 285.1922
• Monoisotopic Mass: 283.99417469
• SMILES: n1c(csc1NCC=C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: C=CCNc1scc(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2S/c1-2-5-15-12-16-11(7-17-12)8-3-4-9(13)10(14)6-8/h2-4,6-7H,1,5H2,(H,15,16)
• InChIKey: NQPIDJVSTSNSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01567430
• PubChem SID: 164289854
• PubChem CID: 1988253

CALCULATED PROPERTIES

• Acid pKa: 15.058078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7603493
• LogD (pH = 7.4): 4.7614675
• Log P: 4.761482
• Molar Refractivity: 74.47 cm^3
• Polarizability: 29.228148 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.223

Product Information

• Purity: 95%