methyl 2-[(prop-2-en-1-yl)amino]-1,3-thiazole-5-carboxylate

• ChemBase ID: 237051
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(sc(nc1)NCC=C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(s1)NCC=C
• InChI: InChI=1S/C8H10N2O2S/c1-3-4-9-8-10-5-6(13-8)7(11)12-2/h3,5H,1,4H2,2H3,(H,9,10)
• InChIKey: RNLNDNBQFPGWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369876
• PubChem SID: 164292961
• PubChem CID: 71755846

CALCULATED PROPERTIES

• Acid pKa: 13.92404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6561713
• LogD (pH = 7.4): 1.656232
• Log P: 1.656233
• Molar Refractivity: 51.9056 cm^3
• Polarizability: 19.034187 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.929

Product Information

• Purity: 95%