3-amino-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 124383
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: N(C1=NCCS1)C(=O)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NC1=NCCS1
• InChI: InChI=1S/C10H11N3OS/c11-8-3-1-2-7(6-8)9(14)13-10-12-4-5-15-10/h1-3,6H,4-5,11H2,(H,12,13,14)
• InChIKey: GHENYKIFOTYEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-amino-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
• Synonyms: 3-amino-N-(4,5-dihydrothiazol-2-yl)benzamide

Database IDs

• PubChem SID: 162218736
• PubChem CID: 50851072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.86806965
• LogD (pH = 7.4): 1.1573247
• Log P: 1.1626164
• Molar Refractivity: 62.51 cm^3
• Polarizability: 22.92124 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.733273