2-[(prop-2-en-1-yl)amino]-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 238138
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c1(sc(nc1)NCC=C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)NCC=C
• InChI: InChI=1S/C7H8N2O2S/c1-2-3-8-7-9-4-5(12-7)6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11)
• InChIKey: SZRYTNPYQFUEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-en-1-yl)amino]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(prop-2-en-1-ylamino)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(prop-2-en-1-ylamino)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD22375348
• PubChem SID: 164294048
• PubChem CID: 71756100

CALCULATED PROPERTIES

• Acid pKa: 4.055584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15773793
• LogD (pH = 7.4): -1.8231971
• Log P: 1.3103389
• Molar Refractivity: 47.1365 cm^3
• Polarizability: 16.974915 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%