2-[(prop-2-en-1-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 269934
• Molecular Formular: C8H8N2O3S
• Molecular Mass: 212.22572
• Monoisotopic Mass: 212.02556313
• SMILES: c1(nc(sc1)C(=O)NCC=C)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)C(=O)NCC=C
• InChI: InChI=1S/C8H8N2O3S/c1-2-3-9-6(11)7-10-5(4-14-7)8(12)13/h2,4H,1,3H2,(H,9,11)(H,12,13)
• InChIKey: XHFTZXACCMHJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-en-1-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(prop-2-en-1-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(prop-2-en-1-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD17167176
• PubChem SID: 164325844
• PubChem CID: 50990524

CALCULATED PROPERTIES

• Acid pKa: 3.1587734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4573421
• LogD (pH = 7.4): -2.593838
• Log P: 0.8585829
• Molar Refractivity: 50.7656 cm^3
• Polarizability: 18.771631 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%