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

• ChemBase ID: 229796
• Molecular Formular: C16H12N4O2S2
• Molecular Mass: 356.42208
• Monoisotopic Mass: 356.04016764
• SMILES: C1(=C(N(NC(=O)c2sccc2)CC1=O)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c(s1)cccc2)N)NC(=O)c1cccs1
• InChI: InChI=1S/C16H12N4O2S2/c17-14-13(16-18-9-4-1-2-5-11(9)24-16)10(21)8-20(14)19-15(22)12-6-3-7-23-12/h1-7H,8,17H2,(H,19,22)
• InChIKey: JAZRJNRBCRQRAB-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]thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-amino-3-(1,3-benzothiazol-2-yl)-4-oxo-5H-pyrrol-1-yl]thiophene-2-carboxamide
• Synonyms: Thiophene-2-carboxylic acid (5-amino-4-benzothiazol-2-yl-3-oxo-2,3-dihydro-pyrrol-1-yl)-amide

Database IDs

• MDL Number: MFCD06660640
• PubChem SID: 164285706
• PubChem CID: 3518938

CALCULATED PROPERTIES

• Acid pKa: 5.935256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2589111
• LogD (pH = 7.4): 0.93208075
• Log P: 2.3945885
• Molar Refractivity: 101.0555 cm^3
• Polarizability: 35.57212 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%