2-amino-5-(propan-2-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 121310
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c(sc(n1)N)C(C)C)C(=O)O
• Canonical SMILES: Nc1sc(c(n1)C(=O)O)C(C)C
• InChI: InChI=1S/C7H10N2O2S/c1-3(2)5-4(6(10)11)9-7(8)12-5/h3H,1-2H3,(H2,8,9)(H,10,11)
• InChIKey: OTIUHHMZMCCWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(propan-2-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-amino-5-isopropyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-amino-5-isopropylthiazole-4-carboxylic acid

Database IDs

• PubChem SID: 162215663
• PubChem CID: 10058249

CALCULATED PROPERTIES

• Acid pKa: 2.3856385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14456812
• LogD (pH = 7.4): -1.3767017
• Log P: 1.3649179
• Molar Refractivity: 46.3762 cm^3
• Polarizability: 17.149065 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true