5-amino-4-(1,3-benzothiazol-2-yl)-1-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 229760
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: C1(=C(N(CC1=O)CCN1CCOCC1)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c(s1)cccc2)N)CCN1CCOCC1
• InChI: InChI=1S/C17H20N4O2S/c18-16-15(17-19-12-3-1-2-4-14(12)24-17)13(22)11-21(16)6-5-20-7-9-23-10-8-20/h1-4H,5-11,18H2
• InChIKey: FXVXEIFUBJITEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-[2-(morpholin-4-yl)ethyl]-2H-pyrrol-3-one
• Synonyms: 5-Amino-4-benzothiazol-2-yl-1-(2-morpholin-4-yl-ethyl)-1,2-dihydro-pyrrol-3-one

Database IDs

• MDL Number: MFCD03268378
• PubChem SID: 164285670
• PubChem CID: 2449219

CALCULATED PROPERTIES

• Acid pKa: 4.3335614
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.16497013
• LogD (pH = 7.4): -0.8541403
• Log P: -0.18433028
• Molar Refractivity: 103.0175 cm^3
• Polarizability: 36.979847 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%