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

• ChemBase ID: 249899
• Molecular Formular: C13H11ClN4OS
• Molecular Mass: 306.77064
• Monoisotopic Mass: 306.03420967
• SMILES: C1(=C(N(CC1=O)N)N)c1nc(cs1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)C1=C(N)N(CC1=O)N
• InChI: InChI=1S/C13H11ClN4OS/c14-8-3-1-7(2-4-8)9-6-20-13(17-9)11-10(19)5-18(16)12(11)15/h1-4,6H,5,15-16H2
• InChIKey: KGVHOEBJTOEYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06254583
• PubChem SID: 164305809
• PubChem CID: 4738457

CALCULATED PROPERTIES

• Acid pKa: 2.6564536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4193085
• LogD (pH = 7.4): -0.18370116
• Log P: 0.43252125
• Molar Refractivity: 88.82 cm^3
• Polarizability: 31.171179 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%