1,5-diamino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 249901
• Molecular Formular: C14H14N4OS
• Molecular Mass: 286.35216
• Monoisotopic Mass: 286.08883209
• SMILES: C1(=C(N(CC1=O)N)N)c1nc(cs1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1csc(n1)C1=C(N)N(CC1=O)N
• InChI: InChI=1S/C14H14N4OS/c1-8-2-4-9(5-3-8)10-7-20-14(17-10)12-11(19)6-18(16)13(12)15/h2-5,7H,6,15-16H2,1H3
• InChIKey: VVUPYEWYOJLKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diamino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 1,5-diamino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-one
• Synonyms: 1,5-diamino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,2-dihydro-3H-pyrrol-3-one

Database IDs

• MDL Number: MFCD02708797
• PubChem SID: 164305811
• PubChem CID: 2323168

CALCULATED PROPERTIES

• Acid pKa: 2.6542387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32653072
• LogD (pH = 7.4): -0.27608114
• Log P: 0.33974722
• Molar Refractivity: 89.0564 cm^3
• Polarizability: 31.052935 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%