ethyl 2-imino-3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate

• ChemBase ID: 229546
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(sc(=N)n(c1C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(=N)n(c1C)C
• InChI: InChI=1S/C8H12N2O2S/c1-4-12-7(11)6-5(2)10(3)8(9)13-6/h9H,4H2,1-3H3
• InChIKey: OFICIDXFDUJWKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-imino-3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
• Synonyms: 2-Imino-3,4-dimethyl-2,3-dihydro-thiazole-5-carboxylic acid ethyl ester

Database IDs

• CAS Number: 57591-82-9
• MDL Number: MFCD03030141
• PubChem SID: 164285456
• PubChem CID: 3686505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14377299
• LogD (pH = 7.4): 1.3057132
• Log P: 1.3941865
• Molar Refractivity: 65.2469 cm^3
• Polarizability: 20.25493 Å^3
• Polar Surface Area: 53.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%