ethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 180201
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: c1(nc(sc1)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCl
• InChI: InChI=1S/C7H8ClNO2S/c1-2-11-7(10)5-4-12-6(3-8)9-5/h4H,2-3H2,1H3
• InChIKey: JFAHIGKQDWEJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(chloromethyl)thiazole-4-carboxylate

Database IDs

• CAS Number: 842130-48-7
• PubChem SID: 164236111
• PubChem CID: 24715135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.838582
• LogD (pH = 7.4): 1.8385824
• Log P: 1.8385824
• Molar Refractivity: 46.8622 cm^3
• Polarizability: 18.211088 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true