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

• ChemBase ID: 123547
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: C1(=C(N(CC1=O)CC=C)N)c1nc(cs1)C
• Canonical SMILES: C=CCN1CC(=O)C(=C1N)c1scc(n1)C
• InChI: InChI=1S/C11H13N3OS/c1-3-4-14-5-8(15)9(10(14)12)11-13-7(2)6-16-11/h3,6H,1,4-5,12H2,2H3
• InChIKey: SGHHSUXAAKXMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217900
• PubChem CID: 17597830

CALCULATED PROPERTIES

• Acid pKa: 5.109546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8092594
• LogD (pH = 7.4): -0.8405604
• Log P: 1.359883
• Molar Refractivity: 73.8158 cm^3
• Polarizability: 23.983843 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true