4-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 232018
• Molecular Formular: C16H12Cl2N2OS
• Molecular Mass: 351.25028
• Monoisotopic Mass: 350.00473937
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)csc1Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Nc1scc(n1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H12Cl2N2OS/c1-21-12-4-2-3-11(8-12)19-16-20-15(9-22-16)13-6-5-10(17)7-14(13)18/h2-9H,1H3,(H,19,20)
• InChIKey: PBHOZDBOSVKLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: [4-(2,4-Dichloro-phenyl)-thiazol-2-yl]-(3-methoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD03987292
• PubChem SID: 164287928
• PubChem CID: 2393261

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8393865
• LogD (pH = 7.4): 5.8397026
• Log P: 5.8397083
• Molar Refractivity: 90.0629 cm^3
• Polarizability: 36.045715 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 12.866854

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.233

Product Information

• Purity: 95%