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

• ChemBase ID: 232209
• Molecular Formular: C18H13N3O3S
• Molecular Mass: 351.37912
• Monoisotopic Mass: 351.06776229
• SMILES: C1(=C(N(CC1=O)c1cc(C(=O)O)ccc1)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c(s1)cccc2)N)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H13N3O3S/c19-16-15(17-20-12-6-1-2-7-14(12)25-17)13(22)9-21(16)11-5-3-4-10(8-11)18(23)24/h1-8H,9,19H2,(H,23,24)
• InChIKey: FDMIMQAYGAASAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152481
• PubChem SID: 164288119
• PubChem CID: 2345125

CALCULATED PROPERTIES

• Acid pKa: 4.699843
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1368556
• LogD (pH = 7.4): -1.1872814
• Log P: 3.0057163
• Molar Refractivity: 103.6786 cm^3
• Polarizability: 36.364124 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%