ethyl N-[2-(2-imino-2,3-dihydro-1,3-thiazol-3-yl)acetyl]carbamate

• ChemBase ID: 59219
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: c1(=N)n(ccs1)CC(=O)NC(=O)OCC
• Canonical SMILES: CCOC(=O)NC(=O)Cn1ccsc1=N
• InChI: InChI=1S/C8H11N3O3S/c1-2-14-8(13)10-6(12)5-11-3-4-15-7(11)9/h3-4,9H,2,5H2,1H3,(H,10,12,13)
• InChIKey: YVLFYAVIECHDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(2-imino-2,3-dihydro-1,3-thiazol-3-yl)acetyl]carbamate
• IUPAC Traditional name: ethyl N-[2-(2-imino-1,3-thiazol-3-yl)acetyl]carbamate
• Synonyms: Ethyl [(2-imino-1,3-thiazol-3(2H)-yl)acetyl]-carbamate

Database IDs

• MDL Number: MFCD18064589
• PubChem SID: 162063982
• PubChem CID: 51342192

CALCULATED PROPERTIES

• Acid pKa: 8.42563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6387713
• LogD (pH = 7.4): 0.29724962
• Log P: 0.25268832
• Molar Refractivity: 66.5431 cm^3
• Polarizability: 21.533453 Å^3
• Polar Surface Area: 82.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false