(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 2649
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: C(=C(\N)/C1=N[C@H](CS1)C(=O)O)\C
• Canonical SMILES: C/C=C(/C1=N[C@H](CS1)C(=O)O)\N
• InChI: InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1
• InChIKey: FDEYZMSECWCRCN-DWFCDSDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: (4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• Synonyms: (4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid

Database IDs

• PubChem SID: 160966098; 46504725
• PubChem CID: 5289509

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5971007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2225611
• LogD (pH = 7.4): -2.8195536
• Log P: -0.2348036
• Molar Refractivity: 48.6725 cm^3
• Polarizability: 18.170122 Å^3
• Polar Surface Area: 75.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.36
• LOG S: -2.05
• Solubility (Water): 1.65e+00 g/l

DETAILS

DrugBank - DB02940

Drug information: experimental