2-{2-[(1,3-benzothiazol-2-yl)amino]-4-oxo-4,5-dihydro-1H-imidazol-5-yl}acetic acid

• ChemBase ID: 11489
• Molecular Formular: C12H10N4O3S
• Molecular Mass: 290.2978
• Monoisotopic Mass: 290.0473612
• SMILES: N1=C(Nc2nc3c(s2)cccc3)NC(C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1NC(=NC1=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C12H10N4O3S/c17-9(18)5-7-10(19)15-11(13-7)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,17,18)(H2,13,14,15,16,19)
• InChIKey: OOKBFPXIGJABNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1,3-benzothiazol-2-yl)amino]-4-oxo-4,5-dihydro-1H-imidazol-5-yl}acetic acid
• IUPAC Traditional name: [2-(1,3-benzothiazol-2-ylamino)-5-oxo-3,4-dihydroimidazol-4-yl]acetic acid
• Synonyms: [2-(Benzothiazol-2-ylamino)-5-oxo-4,5-dihydro-3H-imidazol-4-yl]-acetic acid

Database IDs

• CAS Number: 436811-21-1
• MDL Number: MFCD03042832
• PubChem SID: 160974796
• PubChem CID: 3147412

CALCULATED PROPERTIES

• Acid pKa: 2.4122002
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5795512
• LogD (pH = 7.4): -4.829171
• Log P: 0.51212895
• Molar Refractivity: 70.4316 cm^3
• Polarizability: 27.766836 Å^3
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false