4-[1-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 239033
• Molecular Formular: C15H14Cl3N3S
• Molecular Mass: 374.71576
• Monoisotopic Mass: 372.9974015
• SMILES: c1(c(n(c(c1)C)c1cc(c(cc1)Cl)Cl)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)c1ccc(c(c1)Cl)Cl)C.Cl
• InChI: InChI=1S/C15H13Cl2N3S.ClH/c1-8-5-11(14-7-21-15(18)19-14)9(2)20(8)10-3-4-12(16)13(17)6-10;/h3-7H,1-2H3,(H2,18,19);1H
• InChIKey: NLXIQBGADFLXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-[1-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD08447197
• PubChem SID: 164294943
• PubChem CID: 42914875

CALCULATED PROPERTIES

• Acid pKa: 16.668516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.173024
• LogD (pH = 7.4): 4.1867223
• Log P: 4.1869
• Molar Refractivity: 99.8657 cm^3
• Polarizability: 35.435917 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.372

Product Information

• Purity: 95%
• Salt Data: HCl