N-[5-amino-4-(1,3-benzothiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]benzamide

• ChemBase ID: 229794
• Molecular Formular: C18H14N4O2S
• Molecular Mass: 350.39436
• Monoisotopic Mass: 350.08374671
• SMILES: C1(=C(N(NC(=O)c2ccccc2)CC1=O)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c(s1)cccc2)N)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H14N4O2S/c19-16-15(18-20-12-8-4-5-9-14(12)25-18)13(23)10-22(16)21-17(24)11-6-2-1-3-7-11/h1-9H,10,19H2,(H,21,24)
• InChIKey: VDCVQOAUBOYXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660639
• PubChem SID: 164285704
• PubChem CID: 3813448

CALCULATED PROPERTIES

• Acid pKa: 5.670448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2578225
• LogD (pH = 7.4): 0.77470493
• Log P: 2.481707
• Molar Refractivity: 104.1656 cm^3
• Polarizability: 36.866497 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%