2-(2-formamido-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 283374
• Molecular Formular: C6H6N2O3S
• Molecular Mass: 186.18844
• Monoisotopic Mass: 186.00991306
• SMILES: c1(nc(CC(=O)O)cs1)NC=O
• Canonical SMILES: O=CNc1scc(n1)CC(=O)O
• InChI: InChI=1S/C6H6N2O3S/c9-3-7-6-8-4(2-12-6)1-5(10)11/h2-3H,1H2,(H,10,11)(H,7,8,9)
• InChIKey: MXBRIEOXXKWWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formamido-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-formamido-1,3-thiazol-4-yl)acetic acid
• Synonyms: 2-(2-formamido-1,3-thiazol-4-yl)acetic acid; 2-(2-ForMylaMinothiazol-4-yl)acetic acid

Database IDs

• CAS Number: 75890-68-5
• MDL Number: MFCD06658944
• PubChem SID: 180668905
• PubChem CID: 11286886

CALCULATED PROPERTIES

• Acid pKa: 3.4752223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4868207
• LogD (pH = 7.4): -2.8539157
• Log P: 0.5288989
• Molar Refractivity: 42.0478 cm^3
• Polarizability: 15.594775 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.171

Product Information

• Purity: 95%; 97%