6-(2-amino-1,3-thiazol-4-yl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 123551
• Molecular Formular: C10H7N3O2S
• Molecular Mass: 233.24648
• Monoisotopic Mass: 233.02589748
• SMILES: n1c(csc1N)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C10H7N3O2S/c11-9-12-7(4-16-9)5-1-2-6-8(3-5)15-10(14)13-6/h1-4H,(H2,11,12)(H,13,14)
• InChIKey: TZUQTONJVNMLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-amino-1,3-thiazol-4-yl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-(2-amino-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
• Synonyms: 6-(2-aminothiazol-4-yl)benzo[d]oxazol-2(3H)-one

Database IDs

• PubChem SID: 162217904
• PubChem CID: 22693688

CALCULATED PROPERTIES

• Acid pKa: 9.396667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8635035
• LogD (pH = 7.4): 1.8744867
• Log P: 1.8788191
• Molar Refractivity: 60.4105 cm^3
• Polarizability: 23.181314 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true