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

• ChemBase ID: 122642
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: C1(=C(N(CC1=O)CC=C)N)c1nc2c(s1)cccc2
• Canonical SMILES: C=CCN1CC(=O)C(=C1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H13N3OS/c1-2-7-17-8-10(18)12(13(17)15)14-16-9-5-3-4-6-11(9)19-14/h2-6H,1,7-8,15H2
• InChIKey: LLSCSGKMQIUQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-(prop-2-en-1-yl)-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-(prop-2-en-1-yl)-2H-pyrrol-3-one
• Synonyms: 1-allyl-5-amino-4-(benzo[d]thiazol-2-yl)-1H-pyrrol-3(2H)-one

Database IDs

• PubChem SID: 162216995
• PubChem CID: 7454187

CALCULATED PROPERTIES

• Acid pKa: 4.8768396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9757451
• LogD (pH = 7.4): 0.33435535
• Log P: 2.709946
• Molar Refractivity: 85.0866 cm^3
• Polarizability: 29.721127 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true