5-amino-1-(3-methoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 123545
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: C1(=C(N(CC1=O)CCCOC)N)c1nc(cs1)C
• Canonical SMILES: COCCCN1CC(=O)C(=C1N)c1scc(n1)C
• InChI: InChI=1S/C12H17N3O2S/c1-8-7-18-12(14-8)10-9(16)6-15(11(10)13)4-3-5-17-2/h7H,3-6,13H2,1-2H3
• InChIKey: JADFGAVKCBEHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-methoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-1-(3-methoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-one
• Synonyms: 5-amino-1-(3-methoxypropyl)-4-(4-methylthiazol-2-yl)-1H-pyrrol-3(2H)-one

Database IDs

• PubChem SID: 162217898
• PubChem CID: 45495435

CALCULATED PROPERTIES

• Acid pKa: 5.046193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.041741684
• LogD (pH = 7.4): -1.6100553
• Log P: 0.6416173
• Molar Refractivity: 80.562 cm^3
• Polarizability: 26.790281 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true