2-amino-4-phenyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 89695
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: n1c(sc(c1c1ccccc1)C(=O)O)N
• Canonical SMILES: Nc1sc(c(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C10H8N2O2S/c11-10-12-7(8(15-10)9(13)14)6-4-2-1-3-5-6/h1-5H,(H2,11,12)(H,13,14)
• InChIKey: VNKAOZFTIGAIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4-phenyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Amino-4-phenylthiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00665914
• PubChem SID: 162076558
• PubChem CID: 2735402

CALCULATED PROPERTIES

• Acid pKa: 4.0558176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8363336
• LogD (pH = 7.4): -0.82670873
• Log P: 2.3104606
• Molar Refractivity: 57.2446 cm^3
• Polarizability: 22.540361 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true